 Entering Gaussian System, Link 0=g09
 Input=val_RS_Trans_Neu_CuCl_H2O.com
 Output=val_RS_Trans_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-8521.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=      8523.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                11-Jun-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Jun 11 14:17:47 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------------
 Val_RS_Trans_Neu_CuCl_H2O
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.98101   0.36284   0.28737 
 C                     4.2984    0.83316  -0.36747 
 C                     5.53903   0.34548   0.37281 
 H                     5.48495   0.58534   1.43072 
 H                     6.41705   0.83611  -0.0353 
 H                     5.67496  -0.72449   0.27222 
 C                     4.36923   0.50749  -1.85629 
 H                     3.50643   0.87096  -2.4082 
 H                     4.44918  -0.56322  -2.02252 
 H                     5.2464    0.97337  -2.29249 
 C                     2.58874  -1.06956  -0.00314 
 O                     1.47672  -1.39494  -0.34644 
 N                     1.84275   1.23436  -0.05624 
 H                     1.89454   2.06589   0.51225 
 H                     1.92109   1.54204  -1.01456 
 Cu                    0.01751   0.38715   0.18335 
 H                    -4.52154   0.10918   1.06802 
 H                    -3.60281  -2.17023   1.33279 
 H                    -3.94491  -2.52298  -0.35711 
 C                    -4.25334  -1.92877   0.49982 
 C                    -4.2656   -0.43927   0.16378 
 H                    -5.12842  -0.75722  -1.79035 
 C                    -5.33584  -0.1764   -0.89426 
 H                    -5.40051   0.86668  -1.17153 
 O                    -3.72167   2.28287  -0.37774 
 C                    -2.87733   0.04471  -0.31243 
 H                    -5.25591  -2.24101   0.77258 
 N                    -1.73582  -0.59259   0.35899 
 C                    -2.65182   1.54567  -0.22143 
 O                    -1.55833   2.02757  -0.04875 
 H                    -3.48124   3.21188  -0.34291 
 H                    -6.30583  -0.48546  -0.51809 
 O                    -0.72554  -3.21723  -0.47237 
 O                    -0.21202   0.32242  -1.97293 
 Cl                    0.31954   0.39112   2.52611 
 H                     0.2999   -0.30176  -2.48205 
 H                    -0.90658  -3.81624  -1.19018 
 H                     0.17824  -2.9225   -0.58521 
 H                    -0.36061   1.08255  -2.53056 
 H                     4.27151   1.91545  -0.26101 
 H                     3.09294   0.4048    1.36654 
 O                     3.55124  -1.93107   0.19433 
 H                     3.2363   -2.8239    0.03329 
 H                    -2.77792  -0.18323  -1.3718 
 H                    -1.89626  -0.6436    1.35421 
 H                    -1.6176   -1.54613   0.0295 
 
 Add virtual bond connecting atoms O12        and H38        Dist= 3.82D+00.
 Add virtual bond connecting atoms H46        and O33        Dist= 3.70D+00.
 Add virtual bond connecting atoms O34        and Cu16       Dist= 4.10D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     46 NQM=       46 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          16          16          35           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  15.9949146  15.9949146  34.9688527   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           0           3           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   0.0000000   0.8218740   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   8.0000000   8.0000000  17.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        41          42          43          44          45          46
 IAtWgt=           1          16           1           1           1           1
 AtmWgt=   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Jun 11 14:17:48 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5445         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5133         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4742         calculate D2E/DX2 analytically  !
 ! R4    R(1,41)                 1.0858         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5248         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5257         calculate D2E/DX2 analytically  !
 ! R7    R(2,40)                 1.0878         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0861         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0854         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0833         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0868         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0865         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0848         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2084         calculate D2E/DX2 analytically  !
 ! R15   R(11,42)                1.3067         calculate D2E/DX2 analytically  !
 ! R16   R(12,38)                2.019          calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0086         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0095         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0265         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.0162         calculate D2E/DX2 analytically  !
 ! R21   R(16,34)                2.1694         calculate D2E/DX2 analytically  !
 ! R22   R(16,35)                2.3622         calculate D2E/DX2 analytically  !
 ! R23   R(17,21)                1.0881         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.0841         calculate D2E/DX2 analytically  !
 ! R25   R(19,20)                1.0874         calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                1.527          calculate D2E/DX2 analytically  !
 ! R27   R(20,27)                1.0849         calculate D2E/DX2 analytically  !
 ! R28   R(21,23)                1.5277         calculate D2E/DX2 analytically  !
 ! R29   R(21,26)                1.5454         calculate D2E/DX2 analytically  !
 ! R30   R(22,23)                1.0878         calculate D2E/DX2 analytically  !
 ! R31   R(23,24)                1.0812         calculate D2E/DX2 analytically  !
 ! R32   R(23,32)                1.0853         calculate D2E/DX2 analytically  !
 ! R33   R(25,29)                1.3086         calculate D2E/DX2 analytically  !
 ! R34   R(25,31)                0.9603         calculate D2E/DX2 analytically  !
 ! R35   R(26,28)                1.4697         calculate D2E/DX2 analytically  !
 ! R36   R(26,29)                1.5205         calculate D2E/DX2 analytically  !
 ! R37   R(26,44)                1.0882         calculate D2E/DX2 analytically  !
 ! R38   R(28,45)                1.0094         calculate D2E/DX2 analytically  !
 ! R39   R(28,46)                1.0158         calculate D2E/DX2 analytically  !
 ! R40   R(29,30)                1.2074         calculate D2E/DX2 analytically  !
 ! R41   R(33,37)                0.9523         calculate D2E/DX2 analytically  !
 ! R42   R(33,38)                0.9573         calculate D2E/DX2 analytically  !
 ! R43   R(33,46)                1.9596         calculate D2E/DX2 analytically  !
 ! R44   R(34,36)                0.9544         calculate D2E/DX2 analytically  !
 ! R45   R(34,39)                0.9544         calculate D2E/DX2 analytically  !
 ! R46   R(42,43)                0.9603         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             115.337          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.3173         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,41)             108.7657         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            108.3422         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,41)            104.7211         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,41)            106.763          calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              113.0014         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.8508         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,40)             103.9089         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.5753         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,40)             106.906          calculate D2E/DX2 analytically  !
 ! A12   A(7,2,40)             108.0002         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.2077         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.3328         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.8969         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8586         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.35           calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.0618         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.788          calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.2899         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.7715         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.0772         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.1044         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.5902         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            123.2253         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,42)            113.8347         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,42)           122.9025         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,38)           146.008          calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            108.4431         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            109.9692         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            114.8808         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           106.2471         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           108.922          calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           108.0319         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,34)            89.4417         calculate D2E/DX2 analytically  !
 ! A36   A(13,16,35)            90.08           calculate D2E/DX2 analytically  !
 ! A37   A(28,16,34)            88.8583         calculate D2E/DX2 analytically  !
 ! A38   A(28,16,35)            91.4675         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,19)           108.2744         calculate D2E/DX2 analytically  !
 ! A40   A(18,20,21)           113.0262         calculate D2E/DX2 analytically  !
 ! A41   A(18,20,27)           107.2919         calculate D2E/DX2 analytically  !
 ! A42   A(19,20,21)           111.2156         calculate D2E/DX2 analytically  !
 ! A43   A(19,20,27)           107.6352         calculate D2E/DX2 analytically  !
 ! A44   A(21,20,27)           109.1865         calculate D2E/DX2 analytically  !
 ! A45   A(17,21,20)           108.1005         calculate D2E/DX2 analytically  !
 ! A46   A(17,21,23)           108.9067         calculate D2E/DX2 analytically  !
 ! A47   A(17,21,26)           108.0306         calculate D2E/DX2 analytically  !
 ! A48   A(20,21,23)           109.0183         calculate D2E/DX2 analytically  !
 ! A49   A(20,21,26)           111.4741         calculate D2E/DX2 analytically  !
 ! A50   A(23,21,26)           111.224          calculate D2E/DX2 analytically  !
 ! A51   A(21,23,22)           110.1847         calculate D2E/DX2 analytically  !
 ! A52   A(21,23,24)           112.6737         calculate D2E/DX2 analytically  !
 ! A53   A(21,23,32)           109.6978         calculate D2E/DX2 analytically  !
 ! A54   A(22,23,24)           108.3757         calculate D2E/DX2 analytically  !
 ! A55   A(22,23,32)           107.6913         calculate D2E/DX2 analytically  !
 ! A56   A(24,23,32)           108.0684         calculate D2E/DX2 analytically  !
 ! A57   A(29,25,31)           109.6321         calculate D2E/DX2 analytically  !
 ! A58   A(21,26,28)           114.907          calculate D2E/DX2 analytically  !
 ! A59   A(21,26,29)           115.0827         calculate D2E/DX2 analytically  !
 ! A60   A(21,26,44)           108.4488         calculate D2E/DX2 analytically  !
 ! A61   A(28,26,29)           106.5897         calculate D2E/DX2 analytically  !
 ! A62   A(28,26,44)           106.4372         calculate D2E/DX2 analytically  !
 ! A63   A(29,26,44)           104.5658         calculate D2E/DX2 analytically  !
 ! A64   A(16,28,26)           115.1463         calculate D2E/DX2 analytically  !
 ! A65   A(16,28,45)           104.3998         calculate D2E/DX2 analytically  !
 ! A66   A(16,28,46)           109.0683         calculate D2E/DX2 analytically  !
 ! A67   A(26,28,45)           110.4202         calculate D2E/DX2 analytically  !
 ! A68   A(26,28,46)           110.443          calculate D2E/DX2 analytically  !
 ! A69   A(45,28,46)           106.9112         calculate D2E/DX2 analytically  !
 ! A70   A(25,29,26)           115.3213         calculate D2E/DX2 analytically  !
 ! A71   A(25,29,30)           122.1857         calculate D2E/DX2 analytically  !
 ! A72   A(26,29,30)           122.4708         calculate D2E/DX2 analytically  !
 ! A73   A(37,33,38)           106.517          calculate D2E/DX2 analytically  !
 ! A74   A(37,33,46)           130.0089         calculate D2E/DX2 analytically  !
 ! A75   A(38,33,46)           101.3849         calculate D2E/DX2 analytically  !
 ! A76   A(16,34,36)           119.5365         calculate D2E/DX2 analytically  !
 ! A77   A(16,34,39)           124.9914         calculate D2E/DX2 analytically  !
 ! A78   A(36,34,39)           107.0209         calculate D2E/DX2 analytically  !
 ! A79   A(12,38,33)           145.7068         calculate D2E/DX2 analytically  !
 ! A80   A(11,42,43)           110.245          calculate D2E/DX2 analytically  !
 ! A81   A(28,46,33)           159.4838         calculate D2E/DX2 analytically  !
 ! A82   L(13,16,28,35,-1)     181.5475         calculate D2E/DX2 analytically  !
 ! A83   L(34,16,35,28,-1)     180.3258         calculate D2E/DX2 analytically  !
 ! A84   L(13,16,28,35,-2)     184.369          calculate D2E/DX2 analytically  !
 ! A85   L(34,16,35,28,-2)     177.9722         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -78.5009         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            49.2619         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,40)          165.9943         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           156.6975         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -75.5396         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,40)           41.1927         calculate D2E/DX2 analytically  !
 ! D7    D(41,1,2,3)            38.7454         calculate D2E/DX2 analytically  !
 ! D8    D(41,1,2,7)           166.5082         calculate D2E/DX2 analytically  !
 ! D9    D(41,1,2,40)          -76.7594         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -132.6206         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,42)           49.5516         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -5.7781         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,42)         176.3941         calculate D2E/DX2 analytically  !
 ! D14   D(41,1,11,12)         107.8795         calculate D2E/DX2 analytically  !
 ! D15   D(41,1,11,42)         -69.9483         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -78.4295         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           37.354          calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          159.4651         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         153.0026         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -91.2139         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          30.8972         calculate D2E/DX2 analytically  !
 ! D22   D(41,1,13,14)          40.7024         calculate D2E/DX2 analytically  !
 ! D23   D(41,1,13,15)         156.4859         calculate D2E/DX2 analytically  !
 ! D24   D(41,1,13,16)         -81.403          calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -51.8974         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -170.8928         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.4288         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.6753         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.6799         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.9985         calculate D2E/DX2 analytically  !
 ! D31   D(40,2,3,4)            61.8033         calculate D2E/DX2 analytically  !
 ! D32   D(40,2,3,5)           -57.1921         calculate D2E/DX2 analytically  !
 ! D33   D(40,2,3,6)          -176.8705         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             53.075          calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -68.5885         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           172.4165         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -178.4175         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             59.9189         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.0761         calculate D2E/DX2 analytically  !
 ! D40   D(40,2,7,8)           -61.2051         calculate D2E/DX2 analytically  !
 ! D41   D(40,2,7,9)           177.1313         calculate D2E/DX2 analytically  !
 ! D42   D(40,2,7,10)           58.1363         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,38)        -164.7668         calculate D2E/DX2 analytically  !
 ! D44   D(42,11,12,38)         12.8665         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,42,43)         177.4698         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,42,43)         -0.366          calculate D2E/DX2 analytically  !
 ! D47   D(11,12,38,33)        137.7578         calculate D2E/DX2 analytically  !
 ! D48   D(1,13,16,34)        -109.3            calculate D2E/DX2 analytically  !
 ! D49   D(1,13,16,35)          68.7032         calculate D2E/DX2 analytically  !
 ! D50   D(14,13,16,34)        128.8541         calculate D2E/DX2 analytically  !
 ! D51   D(14,13,16,35)        -53.1428         calculate D2E/DX2 analytically  !
 ! D52   D(15,13,16,34)         13.853          calculate D2E/DX2 analytically  !
 ! D53   D(15,13,16,35)       -168.1438         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,28,26)        -163.0451         calculate D2E/DX2 analytically  !
 ! D55   D(1,13,28,45)          74.2272         calculate D2E/DX2 analytically  !
 ! D56   D(1,13,28,46)         -39.2097         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,28,26)         74.6934         calculate D2E/DX2 analytically  !
 ! D58   D(14,13,28,45)        -48.0342         calculate D2E/DX2 analytically  !
 ! D59   D(14,13,28,46)       -161.4712         calculate D2E/DX2 analytically  !
 ! D60   D(15,13,28,26)        -41.2985         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,28,45)       -164.0261         calculate D2E/DX2 analytically  !
 ! D62   D(15,13,28,46)         82.537          calculate D2E/DX2 analytically  !
 ! D63   D(34,16,28,26)        -55.329          calculate D2E/DX2 analytically  !
 ! D64   D(34,16,28,45)       -176.5578         calculate D2E/DX2 analytically  !
 ! D65   D(34,16,28,46)         69.4564         calculate D2E/DX2 analytically  !
 ! D66   D(35,16,28,26)        126.6988         calculate D2E/DX2 analytically  !
 ! D67   D(35,16,28,45)          5.4699         calculate D2E/DX2 analytically  !
 ! D68   D(35,16,28,46)       -108.5158         calculate D2E/DX2 analytically  !
 ! D69   D(13,16,34,36)         72.0608         calculate D2E/DX2 analytically  !
 ! D70   D(13,16,34,39)        -71.7723         calculate D2E/DX2 analytically  !
 ! D71   D(28,16,34,36)       -103.6275         calculate D2E/DX2 analytically  !
 ! D72   D(28,16,34,39)        112.5394         calculate D2E/DX2 analytically  !
 ! D73   D(18,20,21,17)        -54.6094         calculate D2E/DX2 analytically  !
 ! D74   D(18,20,21,23)       -172.8545         calculate D2E/DX2 analytically  !
 ! D75   D(18,20,21,26)         63.979          calculate D2E/DX2 analytically  !
 ! D76   D(19,20,21,17)       -176.6466         calculate D2E/DX2 analytically  !
 ! D77   D(19,20,21,23)         65.1083         calculate D2E/DX2 analytically  !
 ! D78   D(19,20,21,26)        -58.0582         calculate D2E/DX2 analytically  !
 ! D79   D(27,20,21,17)         64.722          calculate D2E/DX2 analytically  !
 ! D80   D(27,20,21,23)        -53.5231         calculate D2E/DX2 analytically  !
 ! D81   D(27,20,21,26)       -176.6896         calculate D2E/DX2 analytically  !
 ! D82   D(17,21,23,22)       -177.0011         calculate D2E/DX2 analytically  !
 ! D83   D(17,21,23,24)         61.8282         calculate D2E/DX2 analytically  !
 ! D84   D(17,21,23,32)        -58.6085         calculate D2E/DX2 analytically  !
 ! D85   D(20,21,23,22)        -59.2637         calculate D2E/DX2 analytically  !
 ! D86   D(20,21,23,24)        179.5657         calculate D2E/DX2 analytically  !
 ! D87   D(20,21,23,32)         59.1289         calculate D2E/DX2 analytically  !
 ! D88   D(26,21,23,22)         64.052          calculate D2E/DX2 analytically  !
 ! D89   D(26,21,23,24)        -57.1186         calculate D2E/DX2 analytically  !
 ! D90   D(26,21,23,32)       -177.5554         calculate D2E/DX2 analytically  !
 ! D91   D(17,21,26,28)         82.7564         calculate D2E/DX2 analytically  !
 ! D92   D(17,21,26,29)        -41.6396         calculate D2E/DX2 analytically  !
 ! D93   D(17,21,26,44)       -158.3107         calculate D2E/DX2 analytically  !
 ! D94   D(20,21,26,28)        -35.8737         calculate D2E/DX2 analytically  !
 ! D95   D(20,21,26,29)       -160.2697         calculate D2E/DX2 analytically  !
 ! D96   D(20,21,26,44)         83.0591         calculate D2E/DX2 analytically  !
 ! D97   D(23,21,26,28)       -157.7733         calculate D2E/DX2 analytically  !
 ! D98   D(23,21,26,29)         77.8307         calculate D2E/DX2 analytically  !
 ! D99   D(23,21,26,44)        -38.8405         calculate D2E/DX2 analytically  !
 ! D100  D(31,25,29,26)       -177.5865         calculate D2E/DX2 analytically  !
 ! D101  D(31,25,29,30)          0.7352         calculate D2E/DX2 analytically  !
 ! D102  D(21,26,28,16)       -162.0973         calculate D2E/DX2 analytically  !
 ! D103  D(21,26,28,45)        -44.1987         calculate D2E/DX2 analytically  !
 ! D104  D(21,26,28,46)         73.8377         calculate D2E/DX2 analytically  !
 ! D105  D(29,26,28,16)        -33.3394         calculate D2E/DX2 analytically  !
 ! D106  D(29,26,28,45)         84.5592         calculate D2E/DX2 analytically  !
 ! D107  D(29,26,28,46)       -157.4044         calculate D2E/DX2 analytically  !
 ! D108  D(44,26,28,16)         77.8523         calculate D2E/DX2 analytically  !
 ! D109  D(44,26,28,45)       -164.2491         calculate D2E/DX2 analytically  !
 ! D110  D(44,26,28,46)        -46.2127         calculate D2E/DX2 analytically  !
 ! D111  D(21,26,29,25)        -30.8983         calculate D2E/DX2 analytically  !
 ! D112  D(21,26,29,30)        150.7853         calculate D2E/DX2 analytically  !
 ! D113  D(28,26,29,25)       -159.5539         calculate D2E/DX2 analytically  !
 ! D114  D(28,26,29,30)         22.1296         calculate D2E/DX2 analytically  !
 ! D115  D(44,26,29,25)         87.9593         calculate D2E/DX2 analytically  !
 ! D116  D(44,26,29,30)        -90.3572         calculate D2E/DX2 analytically  !
 ! D117  D(16,28,46,33)         20.7456         calculate D2E/DX2 analytically  !
 ! D118  D(26,28,46,33)        148.2387         calculate D2E/DX2 analytically  !
 ! D119  D(45,28,46,33)        -91.5949         calculate D2E/DX2 analytically  !
 ! D120  D(37,33,38,12)        146.8829         calculate D2E/DX2 analytically  !
 ! D121  D(46,33,38,12)          8.8312         calculate D2E/DX2 analytically  !
 ! D122  D(37,33,46,28)       -141.7255         calculate D2E/DX2 analytically  !
 ! D123  D(38,33,46,28)        -18.5202         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    264 maximum allowed number of steps=    276.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jun 11 14:17:48 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.981010    0.362835    0.287368
      2          6           0        4.298403    0.833161   -0.367473
      3          6           0        5.539025    0.345481    0.372805
      4          1           0        5.484950    0.585335    1.430715
      5          1           0        6.417052    0.836108   -0.035296
      6          1           0        5.674963   -0.724492    0.272222
      7          6           0        4.369232    0.507491   -1.856285
      8          1           0        3.506426    0.870955   -2.408201
      9          1           0        4.449183   -0.563216   -2.022520
     10          1           0        5.246399    0.973371   -2.292493
     11          6           0        2.588743   -1.069563   -0.003139
     12          8           0        1.476716   -1.394941   -0.346443
     13          7           0        1.842746    1.234356   -0.056243
     14          1           0        1.894543    2.065888    0.512245
     15          1           0        1.921090    1.542040   -1.014557
     16         29           0        0.017514    0.387151    0.183354
     17          1           0       -4.521541    0.109183    1.068022
     18          1           0       -3.602810   -2.170227    1.332786
     19          1           0       -3.944909   -2.522982   -0.357113
     20          6           0       -4.253341   -1.928771    0.499816
     21          6           0       -4.265602   -0.439267    0.163784
     22          1           0       -5.128421   -0.757215   -1.790351
     23          6           0       -5.335845   -0.176401   -0.894262
     24          1           0       -5.400507    0.866684   -1.171533
     25          8           0       -3.721671    2.282867   -0.377744
     26          6           0       -2.877327    0.044712   -0.312429
     27          1           0       -5.255912   -2.241012    0.772576
     28          7           0       -1.735823   -0.592587    0.358991
     29          6           0       -2.651819    1.545668   -0.221432
     30          8           0       -1.558326    2.027569   -0.048745
     31          1           0       -3.481238    3.211877   -0.342908
     32          1           0       -6.305825   -0.485461   -0.518089
     33          8           0       -0.725542   -3.217233   -0.472371
     34          8           0       -0.212021    0.322415   -1.972928
     35         17           0        0.319542    0.391120    2.526114
     36          1           0        0.299901   -0.301762   -2.482046
     37          1           0       -0.906580   -3.816235   -1.190183
     38          1           0        0.178240   -2.922496   -0.585207
     39          1           0       -0.360611    1.082546   -2.530557
     40          1           0        4.271509    1.915446   -0.261012
     41          1           0        3.092942    0.404804    1.366543
     42          8           0        3.551242   -1.931071    0.194331
     43          1           0        3.236304   -2.823895    0.033294
     44          1           0       -2.777915   -0.183232   -1.371798
     45          1           0       -1.896264   -0.643601    1.354211
     46          1           0       -1.617596   -1.546130    0.029498
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544522   0.000000
     3  C    2.559500   1.524791   0.000000
     4  H    2.761605   2.168592   1.086107   0.000000
     5  H    3.483459   2.144533   1.085446   1.755246   0.000000
     6  H    2.905149   2.174951   1.083254   1.758937   1.755202
     7  C    2.557994   1.525660   2.522599   3.472068   2.759992
     8  H    2.792909   2.189344   3.484476   4.328211   3.755481
     9  H    2.889409   2.170664   2.784074   3.783757   3.127247
    10  H    3.487180   2.150362   2.753850   3.750967   2.546411
    11  C    1.513285   2.583802   3.293607   3.630791   4.276513
    12  O    2.398832   3.595386   4.477582   4.811000   5.429670
    13  N    1.474199   2.507603   3.825789   3.987220   4.591657
    14  H    2.032577   2.841138   4.032554   3.990820   4.718607
    15  H    2.051576   2.563756   4.055364   4.426707   4.655209
    16  Cu   2.965420   4.339164   5.524917   5.611421   6.418992
    17  H    7.547319   8.965278  10.087326  10.024377  11.018101
    18  H    7.131338   8.622087   9.530136   9.496847  10.550229
    19  H    7.530714   8.900337   9.935083  10.088618  10.897582
    20  C    7.591602   9.028443  10.053795  10.100575  11.035769
    21  C    7.291915   8.674300   9.838203   9.885757  10.760358
    22  H    8.445963   9.665345  10.940274  11.172348  11.786299
    23  C    8.417666   9.701312  10.960868  11.093934  11.827662
    24  H    8.522446   9.732240  11.060289  11.195715  11.872096
    25  O    7.003915   8.150052   9.490905   9.534884  10.247150
    26  C    5.897548   7.219126   8.449556   8.559118   9.332127
    27  H    8.652302  10.101247  11.107674  11.125983  12.098736
    28  N    4.813156   6.242787   7.335092   7.394299   8.286495
    29  C    5.778125   6.988174   8.299608   8.358160   9.098491
    30  O    4.846636   5.985773   7.306129   7.340067   8.063896
    31  H    7.090482   8.135214   9.491766   9.509836  10.184059
    32  H    9.360217  10.686959  11.907335  11.998617  12.800439
    33  O    5.208898   6.454202   7.256173   7.526717   8.224187
    34  O    3.912291   4.814797   6.211081   6.641490   6.925526
    35  Cl   3.477959   4.939593   5.646399   5.283849   6.628609
    36  H    3.911482   4.663420   6.001460   6.556018   6.685871
    37  H    5.895858   7.027488   7.829983   8.191128   8.752922
    38  H    4.405713   5.579257   6.351022   6.673080   7.304265
    39  H    4.430024   5.142717   6.616531   7.078805   7.226602
    40  H    2.092059   1.087841   2.114973   2.470541   2.412317
    41  H    1.085776   2.154864   2.640901   2.399669   3.633302
    42  O    2.365550   2.918022   3.027511   3.405902   3.990348
    43  H    3.207020   3.829194   3.932269   4.316485   4.849483
    44  H    6.017993   7.219141   8.514380   8.758979   9.347337
    45  H    5.093022   6.596887   7.564718   7.483212   8.557540
    46  H    4.985762   6.388870   7.410349   7.546702   8.380622
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784467   0.000000
     8  H    3.799036   1.086808   0.000000
     9  H    2.606605   1.086480   1.759087   0.000000
    10  H    3.105506   1.084778   1.746821   1.752010   0.000000
    11  C    3.117636   3.015193   3.223674   2.792047   4.059293
    12  O    4.296222   3.776972   3.674895   3.512344   4.858654
    13  N    4.316348   3.186160   2.903721   3.727066   4.080904
    14  H    4.704828   3.763326   3.543309   4.456838   4.505007
    15  H    4.569960   2.787866   2.214924   3.440835   3.607518
    16  Cu   5.766314   4.807500   4.372954   5.040711   5.815042
    17  H   10.261433   9.367821   8.781382   9.511964  10.365931
    18  H    9.449445   8.994098   8.589820   8.869902  10.066447
    19  H    9.806761   8.975312   8.440863   8.779239  10.022491
    20  C   10.003665   9.264737   8.746943   9.163015  10.318163
    21  C    9.945247   8.918374   8.290730   8.985698   9.925070
    22  H   10.998563   9.581714   8.808704   9.582382  10.530146
    23  C   11.085981   9.776590   9.031873   9.857452  10.735964
    24  H   11.281946   9.800291   8.992376   9.989254  10.706285
    25  O    9.887537   8.414318   7.639479   8.807289   9.263224
    26  C    8.606693   7.423629   6.769582   7.547962   8.412965
    27  H   11.046910  10.349327   9.827525  10.237990  11.402870
    28  N    7.412468   6.587057   6.105774   6.627726   7.631122
    29  C    8.644803   7.283249   6.569717   7.623355   8.185271
    30  O    7.745794   6.380735   5.705830   6.833602   7.242239
    31  H    9.985460   8.440017   7.653287   8.942259   9.218646
    32  H   12.009205  10.804331  10.084278  10.859998  11.778395
    33  O    6.909026   6.461076   6.194374   6.018683   7.519181
    34  O    6.386963   4.586473   3.783809   4.744852   5.506379
    35  Cl   5.916515   5.968162   5.893550   6.217295   6.916062
    36  H    6.054419   4.195941   3.415043   4.182830   5.111725
    37  H    7.417157   6.853648   6.551942   6.321322   7.874933
    38  H    5.981669   5.562811   5.365669   5.086553   6.616558
    39  H    6.895586   4.812146   3.874754   5.108890   5.613123
    40  H    3.036988   2.129973   2.507336   3.046021   2.442300
    41  H    3.023190   3.467864   3.825828   3.776533   4.283595
    42  O    2.443786   3.289486   3.824465   2.755314   4.182539
    43  H    3.226707   3.994016   4.436866   3.287570   4.885591
    44  H    8.628262   7.196773   6.455880   7.266276   8.159352
    45  H    7.648576   7.133634   6.755641   7.188426   8.181117
    46  H    7.342712   6.604214   6.167680   6.479406   7.671633
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208442   0.000000
    13  N    2.422266   2.670468   0.000000
    14  H    3.252474   3.590162   1.008616   0.000000
    15  H    2.879097   3.044619   1.009541   1.614387   0.000000
    16  Cu   2.961083   2.363431   2.026483   2.539599   2.528312
    17  H    7.286492   6.343673   6.560041   6.730804   6.920817
    18  H    6.428957   5.405780   6.570743   6.988480   7.057224
    19  H    6.702711   5.537744   6.906885   7.477480   7.167048
    20  C    6.914139   5.816759   6.890345   7.331707   7.243166
    21  C    6.885287   5.843617   6.337298   6.659175   6.602213
    22  H    7.927566   6.791127   7.454573   7.911630   7.455470
    23  C    8.024396   6.942329   7.363741   7.699651   7.458593
    24  H    8.303151   7.286420   7.337831   7.582279   7.354354
    25  O    7.155448   6.367926   5.671461   5.690432   5.726701
    26  C    5.587056   4.586006   4.874420   5.247474   5.075409
    27  H    7.969482   6.877232   7.947079   8.351417   8.307508
    28  N    4.365835   3.385530   4.039344   4.502281   4.451548
    29  C    5.860936   5.070267   4.508361   4.634471   4.641181
    30  O    5.176146   4.584068   3.492354   3.498354   3.643469
    31  H    7.435781   6.767872   5.686613   5.562697   5.694262
    32  H    8.928588   7.837382   8.340880   8.649682   8.487601
    33  O    3.977078   2.861214   5.156153   5.978769   5.472596
    34  O    3.696208   2.906303   2.954215   3.695050   2.637446
    35  Cl   3.698647   3.575003   3.114445   3.056329   4.052891
    36  H    3.460245   2.672215   3.259532   4.136959   2.860312
    37  H    4.601148   3.500666   5.861150   6.733790   6.061161
    38  H    3.095592   2.019028   4.508858   5.388327   4.811855
    39  H    4.440507   3.779427   3.316634   3.912969   2.777688
    40  H    3.436347   4.333224   2.530752   2.504102   2.496344
    41  H    2.074609   2.964050   2.067720   2.219276   2.887244
    42  O    1.306750   2.209871   3.605783   4.338364   4.022599
    43  H    1.870386   2.298317   4.291785   5.093103   4.678586
    44  H    5.608906   4.541088   5.009067   5.517248   5.018449
    45  H    4.705224   3.851458   4.415461   4.735024   4.996026
    46  H    4.233376   3.120730   4.439867   5.061110   4.811356
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.632810   0.000000
    18  H    4.579096   2.471816   0.000000
    19  H    4.945885   3.048247   1.759894   0.000000
    20  C    4.868660   2.132615   1.084127   1.087449   0.000000
    21  C    4.362159   1.088094   2.191365   2.171646   1.526987
    22  H    5.629008   3.047826   3.752076   2.563748   2.717200
    23  C    5.489745   2.143644   3.455213   2.780229   2.487181
    24  H    5.605410   2.522300   4.327373   3.777814   3.453110
    25  O    4.229666   2.730372   4.771801   4.811075   4.334822
    26  C    2.956885   2.147846   2.852896   2.781147   2.539250
    27  H    5.921439   2.479920   1.746881   1.753406   1.084915
    28  N    2.016166   2.958958   2.631134   3.019816   2.853615
    29  C    2.937916   2.687386   4.138581   4.271347   3.893173
    30  O    2.286507   3.702434   4.869295   5.147658   4.818366
    31  H    4.527394   3.563659   5.638242   5.753590   5.266174
    32  H    6.421689   2.460288   3.683811   3.122712   2.707760
    33  O    3.738140   5.277069   3.554361   3.295390   3.879516
    34  O    2.169431   5.278713   5.351491   4.964030   5.245433
    35  Cl   2.362152   5.063754   4.834188   5.915279   5.513532
    36  H    2.767436   6.001513   5.768471   5.240951   5.680728
    37  H    4.517633   5.794509   4.042817   3.405577   4.197550
    38  H    3.401512   5.831997   4.305920   4.148734   4.669440
    39  H    2.826989   5.586640   6.001484   5.529094   5.779666
    40  H    4.541984   9.074505   9.013202   9.339079   9.382427
    41  H    3.295225   7.626064   7.173912   7.815003   7.756588
    42  O    4.226288   8.372323   7.248016   7.539677   7.810560
    43  H    4.549060   8.358096   6.992099   7.198110   7.557359
    44  H    3.249347   3.013048   3.455919   2.804620   2.954103
    45  H    2.468988   2.746028   2.289835   3.264606   2.817351
    46  H    2.536697   3.500213   2.455429   2.553447   2.704582
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159674   0.000000
    23  C    1.527737   1.087817   0.000000
    24  H    2.185541   1.758981   1.081243   0.000000
    25  O    2.828273   3.635451   2.986695   2.335416   0.000000
    26  C    1.545420   2.809762   2.536086   2.789289   2.393015
    27  H    2.144208   2.964203   2.654686   3.668548   4.913513
    28  N    2.541927   4.019514   3.834581   4.231062   3.571359
    29  C    2.587016   3.728047   3.259174   2.986469   1.308617
    30  O    3.668759   4.851164   4.454440   4.167813   2.203061
    31  H    3.768662   4.534534   3.901793   3.141678   0.960251
    32  H    2.151649   1.754646   1.085304   1.753535   3.789616
    33  O    4.544647   5.212879   5.538912   6.246799   6.263932
    34  O    4.645128   5.036857   5.259839   5.278148   4.325000
    35  Cl   5.224336   7.044916   6.633585   6.827717   5.323768
    36  H    5.278555   5.491135   5.856484   5.964676   5.223163
    37  H    4.951784   5.248023   5.740588   6.490413   6.766376
    38  H    5.145400   5.856745   6.167794   6.769349   6.507546
    39  H    4.982403   5.163781   5.386591   5.224375   4.167985
    40  H    8.866081   9.891445   9.852821   9.771225   8.002472
    41  H    7.503816   8.882966   8.746056   8.876589   7.280701
    42  O    7.957981   8.980727   9.123827   9.477702   8.424951
    43  H    7.872869   8.807126   9.019497   9.469239   8.640682
    44  H    2.153318   2.455508   2.602132   2.832034   2.821429
    45  H    2.659442   4.510878   4.135774   4.576031   3.859533
    46  H    2.873171   4.032385   4.068767   4.644843   4.387960
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472670   0.000000
    28  N    1.469689   3.908885   0.000000
    29  C    1.520527   4.701946   2.397514   0.000000
    30  O    2.396041   5.706794   2.657625   1.207384   0.000000
    31  H    3.224372   5.841898   4.244182   1.865193   2.277434
    32  H    3.475339   2.418697   4.654639   4.191092   5.392064
    33  O    3.911016   4.798662   2.932677   5.143806   5.327376
    34  O    3.152496   6.288862   2.932072   3.242946   2.902166
    35  Cl   4.289207   6.410047   3.144619   4.208441   3.582492
    36  H    3.862908   6.724605   3.507170   4.151629   3.847044
    37  H    4.422805   5.024982   3.671443   5.721393   5.989800
    38  H    4.267929   5.642517   3.159687   5.301514   5.273196
    39  H    3.511560   6.776481   3.612031   3.285753   2.913242
    40  H    7.389732  10.445870   6.539317   6.933309   5.834775
    41  H    6.212304   8.778183   5.032586   6.068403   5.125495
    42  O    6.744407   8.831557   5.456346   7.123099   6.468199
    43  H    6.762020   8.544239   5.459566   7.336754   6.821430
    44  H    1.088165   3.869531   2.061349   2.080466   2.850528
    45  H    2.052790   3.765270   1.009359   2.801145   3.036056
    46  H    2.057818   3.777879   1.015769   3.269831   3.575047
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.656102   0.000000
    33  O    6.996004   6.213230   0.000000
    34  O    4.657653   6.316935   3.878722   0.000000
    35  Cl   5.534789   7.343777   4.806592   4.530856   0.000000
    36  H    5.587359   6.893946   3.686502   0.954391   5.055901
    37  H    7.532669   6.379468   0.952277   4.268902   5.745962
    38  H    7.147099   6.927246   0.957300   3.550707   4.547564
    39  H    4.365567   6.469486   4.780942   0.954373   5.148844
    40  H    7.860822  10.849444   7.166560   5.056723   5.070472
    41  H    7.349947   9.627109   5.575085   4.699110   3.006084
    42  O    8.728935   9.987948   4.515483   4.892582   4.612339
    43  H    9.038664   9.839945   4.013307   5.080860   5.005794
    44  H    3.616634   3.642295   3.771786   2.683440   5.011770
    45  H    4.500785   4.793198   3.366092   3.852235   2.711789
    46  H    5.123522   4.837805   1.959647   3.078443   3.706553
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.933958   0.000000
    38  H    3.237444   1.530229   0.000000
    39  H    1.534581   5.108105   4.484987   0.000000
    40  H    5.061884   7.779983   6.345521   5.225045   0.000000
    41  H    4.807489   6.352180   4.834847   5.251071   2.513960
    42  O    4.515403   5.034173   3.601076   5.639991   3.939773
    43  H    4.616335   4.432282   3.121541   5.896729   4.860002
    44  H    3.274088   4.090671   4.106232   2.964502   7.438594
    45  H    4.433606   4.185573   3.641191   4.519871   6.870159
    46  H    3.396042   2.673302   2.344626   3.878638   6.837285
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.653381   0.000000
    43  H    3.496084   0.960340   0.000000
    44  H    6.504711   6.750254   6.717009   0.000000
    45  H    5.098184   5.716487   5.730773   2.901788   0.000000
    46  H    5.270958   5.185772   5.019267   2.273205   1.626985
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.981010   -0.362835    0.287368
      2          6           0       -4.298403   -0.833161   -0.367473
      3          6           0       -5.539025   -0.345481    0.372805
      4          1           0       -5.484950   -0.585335    1.430715
      5          1           0       -6.417052   -0.836108   -0.035296
      6          1           0       -5.674963    0.724492    0.272222
      7          6           0       -4.369232   -0.507491   -1.856285
      8          1           0       -3.506426   -0.870955   -2.408201
      9          1           0       -4.449183    0.563216   -2.022520
     10          1           0       -5.246399   -0.973371   -2.292493
     11          6           0       -2.588743    1.069563   -0.003139
     12          8           0       -1.476716    1.394941   -0.346443
     13          7           0       -1.842746   -1.234356   -0.056243
     14          1           0       -1.894543   -2.065888    0.512245
     15          1           0       -1.921090   -1.542040   -1.014557
     16         29           0       -0.017514   -0.387151    0.183354
     17          1           0        4.521541   -0.109183    1.068022
     18          1           0        3.602810    2.170227    1.332786
     19          1           0        3.944909    2.522982   -0.357113
     20          6           0        4.253341    1.928771    0.499816
     21          6           0        4.265602    0.439267    0.163784
     22          1           0        5.128421    0.757215   -1.790351
     23          6           0        5.335845    0.176401   -0.894262
     24          1           0        5.400507   -0.866684   -1.171533
     25          8           0        3.721671   -2.282867   -0.377744
     26          6           0        2.877327   -0.044712   -0.312429
     27          1           0        5.255912    2.241012    0.772576
     28          7           0        1.735823    0.592587    0.358991
     29          6           0        2.651819   -1.545668   -0.221432
     30          8           0        1.558326   -2.027569   -0.048745
     31          1           0        3.481238   -3.211877   -0.342908
     32          1           0        6.305825    0.485461   -0.518089
     33          8           0        0.725542    3.217233   -0.472371
     34          8           0        0.212021   -0.322415   -1.972928
     35         17           0       -0.319542   -0.391120    2.526114
     36          1           0       -0.299901    0.301762   -2.482046
     37          1           0        0.906580    3.816235   -1.190183
     38          1           0       -0.178240    2.922496   -0.585207
     39          1           0        0.360611   -1.082546   -2.530557
     40          1           0       -4.271509   -1.915446   -0.261012
     41          1           0       -3.092942   -0.404804    1.366543
     42          8           0       -3.551242    1.931071    0.194331
     43          1           0       -3.236304    2.823895    0.033294
     44          1           0        2.777915    0.183232   -1.371798
     45          1           0        1.896264    0.643601    1.354211
     46          1           0        1.617596    1.546130    0.029498
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4887490      0.1493986      0.1401050
 Leave Link  202 at Fri Jun 11 14:17:48 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2603.9505318501 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3106
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     219
 GePol: Fraction of low-weight points (<1% of avg)   =       7.05%
 GePol: Cavity surface area                          =    411.594 Ang**2
 GePol: Cavity volume                                =    453.861 Ang**3
 Leave Link  301 at Fri Jun 11 14:17:48 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.30D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   664   666   667   668   668 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Fri Jun 11 14:17:54 2021, MaxMem=  4294967296 cpu:        74.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jun 11 14:17:54 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73174788824    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Jun 11 14:18:06 2021, MaxMem=  4294967296 cpu:       136.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28941708.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   3091.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.16D-15 for   3071   1754.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   3091.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.52D-12 for   2722   1981.
 E= -3056.51189755173    
 DIIS: error= 8.06D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3056.51189755173     IErMin= 1 ErrMin= 8.06D-02
 ErrMax= 8.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D+01 BMatP= 1.45D+01
 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.081 Goal=   None    Shift=    0.000
 Gap=     0.436 Goal=   None    Shift=    0.000
 GapD=    0.436 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.93D-02 MaxDP=4.21D+00              OVMax= 7.12D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.00D-03    CP:  1.13D+00
 E= -3056.91815103388     Delta-E=       -0.406253482143 Rises=F Damp=T
 DIIS: error= 5.03D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3056.91815103388     IErMin= 2 ErrMin= 5.03D-02
 ErrMax= 5.03D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D+00 BMatP= 1.45D+01
 IDIUse=3 WtCom= 4.97D-01 WtEn= 5.03D-01
 Coeff-Com:  0.265D+00 0.735D+00
 Coeff-En:   0.346D+00 0.654D+00
 Coeff:      0.306D+00 0.694D+00
 Gap=     0.396 Goal=   None    Shift=    0.000
 Gap=     0.046 Goal=   None    Shift=    0.000
 RMSDP=9.27D-03 MaxDP=2.56D+00 DE=-4.06D-01 OVMax= 7.07D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.23D-03    CP:  9.18D-01  4.17D-01
 E= -3057.89650087505     Delta-E=       -0.978349841179 Rises=F Damp=F
 DIIS: error= 1.27D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.89650087505     IErMin= 3 ErrMin= 1.27D-02
 ErrMax= 1.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-01 BMatP= 3.74D+00
 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01
 Coeff-Com:  0.458D-01 0.205D+00 0.750D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.400D-01 0.179D+00 0.781D+00
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.90D-03 MaxDP=5.52D-01 DE=-9.78D-01 OVMax= 3.67D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.51D-03    CP:  9.16D-01  3.13D-01  7.85D-01
 E= -3057.93887218301     Delta-E=       -0.042371307955 Rises=F Damp=F
 DIIS: error= 4.88D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.93887218301     IErMin= 4 ErrMin= 4.88D-03
 ErrMax= 4.88D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 4.31D-01
 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.88D-02
 Coeff-Com: -0.916D-02 0.227D-01 0.379D+00 0.608D+00
 Coeff-En:   0.000D+00 0.000D+00 0.231D+00 0.769D+00
 Coeff:     -0.871D-02 0.216D-01 0.371D+00 0.616D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.76D-04 MaxDP=2.26D-01 DE=-4.24D-02 OVMax= 2.98D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.19D-04    CP:  9.24D-01  3.71D-01  8.35D-01  8.65D-01
 E= -3057.96293936719     Delta-E=       -0.024067184180 Rises=F Damp=F
 DIIS: error= 2.36D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96293936719     IErMin= 5 ErrMin= 2.36D-03
 ErrMax= 2.36D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-03 BMatP= 1.54D-01
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02
 Coeff-Com: -0.878D-02 0.126D-01 0.118D+00 0.248D+00 0.630D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.857D-02 0.123D-01 0.115D+00 0.242D+00 0.639D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.41D-04 MaxDP=4.59D-02 DE=-2.41D-02 OVMax= 7.81D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.94D-04    CP:  9.20D-01  3.70D-01  8.39D-01  8.61D-01  8.31D-01
 E= -3057.96403029243     Delta-E=       -0.001090925240 Rises=F Damp=F
 DIIS: error= 7.90D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96403029243     IErMin= 6 ErrMin= 7.90D-04
 ErrMax= 7.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 6.93D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.90D-03
 Coeff-Com: -0.432D-02 0.606D-02-0.162D-01-0.254D-02 0.260D+00 0.757D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.428D-02 0.601D-02-0.161D-01-0.252D-02 0.258D+00 0.759D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.40D-04 MaxDP=2.94D-02 DE=-1.09D-03 OVMax= 1.03D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.98D-05    CP:  9.23D-01  3.76D-01  8.38D-01  8.82D-01  8.58D-01
                    CP:  8.71D-01
 E= -3057.96436330979     Delta-E=       -0.000333017363 Rises=F Damp=F
 DIIS: error= 3.31D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96436330979     IErMin= 7 ErrMin= 3.31D-04
 ErrMax= 3.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.14D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03
 Coeff-Com: -0.107D-02 0.146D-02-0.226D-01-0.360D-01-0.150D-01 0.270D+00
 Coeff-Com:  0.803D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.107D-02 0.146D-02-0.225D-01-0.359D-01-0.150D-01 0.269D+00
 Coeff:      0.804D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.21D-05 MaxDP=1.55D-02 DE=-3.33D-04 OVMax= 7.70D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.52D-05    CP:  9.25D-01  3.82D-01  8.35D-01  8.93D-01  8.74D-01
                    CP:  9.21D-01  1.29D+00
 E= -3057.96447135585     Delta-E=       -0.000108046053 Rises=F Damp=F
 DIIS: error= 1.88D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96447135585     IErMin= 8 ErrMin= 1.88D-04
 ErrMax= 1.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-05 BMatP= 1.98D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03
 Coeff-Com:  0.483D-03-0.513D-03-0.224D-02-0.916D-02-0.764D-01-0.116D+00
 Coeff-Com:  0.268D+00 0.935D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.483D-03-0.512D-03-0.224D-02-0.914D-02-0.763D-01-0.115D+00
 Coeff:      0.268D+00 0.936D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.20D-05 MaxDP=8.19D-03 DE=-1.08D-04 OVMax= 6.64D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.02D-05    CP:  9.25D-01  3.84D-01  8.33D-01  8.96D-01  8.61D-01
                    CP:  1.01D+00  1.48D+00  1.22D+00
 E= -3057.96453350558     Delta-E=       -0.000062149729 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96453350558     IErMin= 9 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 5.27D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
 Coeff-Com:  0.181D-04 0.156D-03 0.433D-02 0.717D-02-0.270D-02-0.480D-01
 Coeff-Com: -0.101D+00 0.766D-01 0.106D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.181D-04 0.155D-03 0.432D-02 0.716D-02-0.269D-02-0.479D-01
 Coeff:     -0.101D+00 0.764D-01 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.11D-05 MaxDP=2.49D-03 DE=-6.21D-05 OVMax= 4.12D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  9.25D-01  3.85D-01  8.33D-01  8.95D-01  8.48D-01
                    CP:  1.00D+00  1.57D+00  1.46D+00  1.27D+00
 E= -3057.96457312502     Delta-E=       -0.000039619447 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96457312502     IErMin=10 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 2.20D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com: -0.344D-03 0.544D-03 0.236D-02 0.725D-02 0.375D-01 0.452D-01
 Coeff-Com: -0.167D+00-0.490D+00 0.135D+00 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.343D-03 0.543D-03 0.235D-02 0.724D-02 0.374D-01 0.451D-01
 Coeff:     -0.167D+00-0.489D+00 0.134D+00 0.143D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.74D-05 MaxDP=2.90D-03 DE=-3.96D-05 OVMax= 5.84D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.17D-06    CP:  9.25D-01  3.86D-01  8.32D-01  8.94D-01  8.39D-01
                    CP:  1.01D+00  1.67D+00  1.81D+00  1.97D+00  1.77D+00
 E= -3057.96462585103     Delta-E=       -0.000052726003 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96462585103     IErMin=11 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.65D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com:  0.936D-04-0.526D-03-0.430D-02-0.713D-02 0.890D-02 0.560D-01
 Coeff-Com:  0.894D-01-0.128D+00-0.124D+01 0.236D+00 0.199D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.934D-04-0.526D-03-0.429D-02-0.712D-02 0.889D-02 0.559D-01
 Coeff:      0.893D-01-0.128D+00-0.123D+01 0.235D+00 0.198D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.51D-05 MaxDP=4.66D-03 DE=-5.27D-05 OVMax= 9.63D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  9.25D-01  3.89D-01  8.31D-01  8.95D-01  8.37D-01
                    CP:  1.03D+00  1.82D+00  2.31D+00  2.90D+00  3.00D+00
                    CP:  3.00D+00
 E= -3057.96469323986     Delta-E=       -0.000067388831 Rises=F Damp=F
 DIIS: error= 7.88D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96469323986     IErMin=12 ErrMin= 7.88D-05
 ErrMax= 7.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-06 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-03-0.886D-03-0.349D-02-0.853D-02-0.113D-01 0.151D-01
 Coeff-Com:  0.140D+00 0.212D+00-0.598D+00-0.715D+00 0.708D+00 0.126D+01
 Coeff:      0.414D-03-0.886D-03-0.349D-02-0.853D-02-0.113D-01 0.151D-01
 Coeff:      0.140D+00 0.212D+00-0.598D+00-0.715D+00 0.708D+00 0.126D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.05D-05 MaxDP=3.63D-03 DE=-6.74D-05 OVMax= 6.78D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.32D-05    CP:  9.25D-01  3.89D-01  8.31D-01  8.93D-01  8.31D-01
                    CP:  1.03D+00  1.93D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00
 E= -3057.96472037212     Delta-E=       -0.000027132261 Rises=F Damp=F
 DIIS: error= 3.91D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96472037212     IErMin=13 ErrMin= 3.91D-05
 ErrMax= 3.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 6.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.125D-03 0.939D-03 0.661D-03-0.354D-02-0.736D-02
 Coeff-Com:  0.883D-02 0.926D-01 0.229D+00-0.247D+00-0.477D+00 0.280D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.103D-03-0.125D-03 0.939D-03 0.661D-03-0.354D-02-0.736D-02
 Coeff:      0.883D-02 0.926D-01 0.229D+00-0.247D+00-0.477D+00 0.280D+00
 Coeff:      0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=1.63D-03 DE=-2.71D-05 OVMax= 2.69D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.93D-06    CP:  9.25D-01  3.89D-01  8.32D-01  8.91D-01  8.32D-01
                    CP:  1.03D+00  1.97D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.97D+00  1.37D+00
 E= -3057.96472545204     Delta-E=       -0.000005079918 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96472545204     IErMin=14 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 1.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.502D-04 0.155D-03 0.120D-02 0.219D-02-0.486D-04-0.754D-02
 Coeff-Com: -0.261D-01-0.195D-02 0.217D+00 0.372D-01-0.354D+00-0.165D+00
 Coeff-Com:  0.552D+00 0.744D+00
 Coeff:     -0.502D-04 0.155D-03 0.120D-02 0.219D-02-0.486D-04-0.754D-02
 Coeff:     -0.261D-01-0.195D-02 0.217D+00 0.372D-01-0.354D+00-0.165D+00
 Coeff:      0.552D+00 0.744D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.80D-06 MaxDP=5.58D-04 DE=-5.08D-06 OVMax= 1.02D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.52D-06    CP:  9.25D-01  3.89D-01  8.32D-01  8.91D-01  8.32D-01
                    CP:  1.03D+00  1.98D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.51D+00  1.23D+00
 E= -3057.96472625450     Delta-E=       -0.000000802464 Rises=F Damp=F
 DIIS: error= 1.70D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96472625450     IErMin=15 ErrMin= 1.70D-05
 ErrMax= 1.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 5.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-04 0.715D-04 0.585D-04 0.332D-03-0.174D-03-0.216D-02
 Coeff-Com: -0.799D-02-0.146D-01 0.194D-02 0.486D-01 0.127D-01-0.872D-01
 Coeff-Com: -0.846D-01 0.233D+00 0.900D+00
 Coeff:     -0.338D-04 0.715D-04 0.585D-04 0.332D-03-0.174D-03-0.216D-02
 Coeff:     -0.799D-02-0.146D-01 0.194D-02 0.486D-01 0.127D-01-0.872D-01
 Coeff:     -0.846D-01 0.233D+00 0.900D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=2.53D-04 DE=-8.02D-07 OVMax= 4.42D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.46D-07    CP:  9.25D-01  3.89D-01  8.32D-01  8.91D-01  8.32D-01
                    CP:  1.03D+00  1.99D+00  2.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.55D+00  1.27D+00  1.27D+00
 E= -3057.96472650646     Delta-E=       -0.000000251958 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96472650646     IErMin=16 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.582D-05-0.262D-04-0.218D-03-0.357D-03 0.293D-04 0.932D-03
 Coeff-Com:  0.385D-02-0.740D-03-0.407D-01 0.592D-03 0.739D-01 0.232D-01
 Coeff-Com: -0.159D+00-0.147D+00 0.207D+00 0.104D+01
 Coeff:      0.582D-05-0.262D-04-0.218D-03-0.357D-03 0.293D-04 0.932D-03
 Coeff:      0.385D-02-0.740D-03-0.407D-01 0.592D-03 0.739D-01 0.232D-01
 Coeff:     -0.159D+00-0.147D+00 0.207D+00 0.104D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.13D-07 MaxDP=1.14D-04 DE=-2.52D-07 OVMax= 3.93D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.78D-07    CP:  9.25D-01  3.89D-01  8.32D-01  8.91D-01  8.32D-01
                    CP:  1.03D+00  1.99D+00  2.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.56D+00  1.30D+00  1.44D+00
                    CP:  1.38D+00
 E= -3057.96472669171     Delta-E=       -0.000000185248 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96472669171     IErMin=17 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-08 BMatP= 9.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-04-0.418D-04 0.709D-04-0.449D-04 0.666D-03 0.244D-02
 Coeff-Com:  0.369D-02 0.745D-02 0.234D-01-0.247D-01-0.532D-01 0.485D-01
 Coeff-Com:  0.138D+00-0.171D+00-0.945D+00-0.241D+00 0.221D+01
 Coeff:      0.231D-04-0.418D-04 0.709D-04-0.449D-04 0.666D-03 0.244D-02
 Coeff:      0.369D-02 0.745D-02 0.234D-01-0.247D-01-0.532D-01 0.485D-01
 Coeff:      0.138D+00-0.171D+00-0.945D+00-0.241D+00 0.221D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.27D-04 DE=-1.85D-07 OVMax= 8.93D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.15D-07    CP:  9.25D-01  3.89D-01  8.32D-01  8.91D-01  8.33D-01
                    CP:  1.03D+00  2.00D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.58D+00  1.35D+00  1.65D+00
                    CP:  2.29D+00  2.87D+00
 E= -3057.96472700847     Delta-E=       -0.000000316766 Rises=F Damp=F
 DIIS: error= 8.64D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96472700847     IErMin=18 ErrMin= 8.64D-06
 ErrMax= 8.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 6.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.792D-06 0.177D-04 0.194D-03 0.259D-03 0.200D-04-0.989D-04
 Coeff-Com: -0.172D-02 0.261D-02 0.382D-01-0.908D-02-0.787D-01-0.111D-03
 Coeff-Com:  0.198D+00 0.615D-01-0.547D+00-0.966D+00 0.820D+00 0.148D+01
 Coeff:     -0.792D-06 0.177D-04 0.194D-03 0.259D-03 0.200D-04-0.989D-04
 Coeff:     -0.172D-02 0.261D-02 0.382D-01-0.908D-02-0.787D-01-0.111D-03
 Coeff:      0.198D+00 0.615D-01-0.547D+00-0.966D+00 0.820D+00 0.148D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=2.50D-04 DE=-3.17D-07 OVMax= 9.74D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  9.25D-01  3.89D-01  8.32D-01  8.91D-01  8.33D-01
                    CP:  1.03D+00  2.00D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.60D+00  1.34D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00
 E= -3057.96472718812     Delta-E=       -0.000000179644 Rises=F Damp=F
 DIIS: error= 3.18D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.96472718812     IErMin=19 ErrMin= 3.18D-06
 ErrMax= 3.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 3.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.951D-05 0.217D-04 0.646D-04 0.132D-03-0.303D-03-0.119D-02
 Coeff-Com: -0.165D-02 0.608D-03 0.606D-02-0.251D-02-0.835D-02-0.548D-02
 Coeff-Com:  0.184D-01 0.596D-01 0.117D+00-0.188D+00-0.474D+00 0.447D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.951D-05 0.217D-04 0.646D-04 0.132D-03-0.303D-03-0.119D-02
 Coeff:     -0.165D-02 0.608D-03 0.606D-02-0.251D-02-0.835D-02-0.548D-02
 Coeff:      0.184D-01 0.596D-01 0.117D+00-0.188D+00-0.474D+00 0.447D+00
 Coeff:      0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.36D-07 MaxDP=1.04D-04 DE=-1.80D-07 OVMax= 3.96D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.38D-07    CP:  9.25D-01  3.89D-01  8.32D-01  8.91D-01  8.33D-01
                    CP:  1.04D+00  2.00D+00  2.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.61D+00  1.34D+00  1.89D+00
                    CP:  3.00D+00  3.00D+00  2.04D+00  1.44D+00
 E= -3057.96472721203     Delta-E=       -0.000000023917 Rises=F Damp=F
 DIIS: error= 9.57D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96472721203     IErMin=20 ErrMin= 9.57D-07
 ErrMax= 9.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 7.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-05 0.256D-05-0.719D-05 0.459D-05-0.130D-03-0.447D-03
 Coeff-Com: -0.221D-03 0.426D-03-0.367D-02-0.116D-02 0.117D-01 0.835D-03
 Coeff-Com: -0.337D-01-0.265D-02 0.127D+00 0.154D+00-0.284D+00-0.175D+00
 Coeff-Com:  0.296D+00 0.910D+00
 Coeff:     -0.302D-05 0.256D-05-0.719D-05 0.459D-05-0.130D-03-0.447D-03
 Coeff:     -0.221D-03 0.426D-03-0.367D-02-0.116D-02 0.117D-01 0.835D-03
 Coeff:     -0.337D-01-0.265D-02 0.127D+00 0.154D+00-0.284D+00-0.175D+00
 Coeff:      0.296D+00 0.910D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.73D-07 MaxDP=5.00D-05 DE=-2.39D-08 OVMax= 8.59D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96472721353     Delta-E=       -0.000000001496 Rises=F Damp=F
 DIIS: error= 4.52D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96472721353     IErMin=20 ErrMin= 4.52D-07
 ErrMax= 4.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 1.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-05-0.117D-04-0.123D-04 0.689D-04 0.189D-03-0.107D-04
 Coeff-Com: -0.726D-03-0.145D-02 0.192D-02 0.324D-02-0.129D-02-0.100D-01
 Coeff-Com: -0.529D-02 0.173D-01 0.555D-01 0.546D-03-0.999D-01-0.983D-01
 Coeff-Com:  0.191D+00 0.947D+00
 Coeff:     -0.152D-05-0.117D-04-0.123D-04 0.689D-04 0.189D-03-0.107D-04
 Coeff:     -0.726D-03-0.145D-02 0.192D-02 0.324D-02-0.129D-02-0.100D-01
 Coeff:     -0.529D-02 0.173D-01 0.555D-01 0.546D-03-0.999D-01-0.983D-01
 Coeff:      0.191D+00 0.947D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.45D-08 MaxDP=1.90D-05 DE=-1.50D-09 OVMax= 1.90D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.14D-08    CP:  1.00D+00
 E= -3057.96472721372     Delta-E=       -0.000000000194 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96472721372     IErMin=20 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 1.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-06 0.400D-06 0.529D-04 0.134D-03-0.570D-04-0.510D-03
 Coeff-Com:  0.239D-03 0.140D-02-0.153D-02-0.150D-02 0.411D-02 0.296D-02
 Coeff-Com: -0.116D-01-0.235D-01 0.377D-01 0.191D-01-0.605D-01-0.122D+00
 Coeff-Com:  0.179D+00 0.977D+00
 Coeff:     -0.963D-06 0.400D-06 0.529D-04 0.134D-03-0.570D-04-0.510D-03
 Coeff:      0.239D-03 0.140D-02-0.153D-02-0.150D-02 0.411D-02 0.296D-02
 Coeff:     -0.116D-01-0.235D-01 0.377D-01 0.191D-01-0.605D-01-0.122D+00
 Coeff:      0.179D+00 0.977D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.58D-08 MaxDP=1.28D-05 DE=-1.94D-10 OVMax= 4.15D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.96D-08    CP:  1.00D+00  1.21D+00
 E= -3057.96472721377     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 2.45D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96472721377     IErMin=20 ErrMin= 2.45D-07
 ErrMax= 2.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 3.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-06-0.701D-05-0.990D-05 0.258D-04 0.117D-03 0.771D-04
 Coeff-Com: -0.342D-03-0.331D-03 0.383D-03 0.150D-02-0.157D-04-0.514D-02
 Coeff-Com: -0.754D-02 0.832D-02 0.113D-01 0.641D-03-0.399D-01-0.111D+00
 Coeff-Com:  0.112D+00 0.103D+01
 Coeff:     -0.786D-06-0.701D-05-0.990D-05 0.258D-04 0.117D-03 0.771D-04
 Coeff:     -0.342D-03-0.331D-03 0.383D-03 0.150D-02-0.157D-04-0.514D-02
 Coeff:     -0.754D-02 0.832D-02 0.113D-01 0.641D-03-0.399D-01-0.111D+00
 Coeff:      0.112D+00 0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=3.14D-06 DE=-5.00D-11 OVMax= 2.59D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.29D+00  9.37D-01
 E= -3057.96472721377     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96472721377     IErMin=20 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 1.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-05-0.134D-04 0.956D-05 0.459D-04-0.398D-04-0.156D-03
 Coeff-Com:  0.318D-03 0.176D-03-0.902D-03-0.754D-03 0.172D-02 0.489D-02
 Coeff-Com: -0.538D-02-0.406D-02 0.775D-02 0.182D-01-0.183D-01-0.146D+00
 Coeff-Com: -0.913D-01 0.123D+01
 Coeff:     -0.422D-05-0.134D-04 0.956D-05 0.459D-04-0.398D-04-0.156D-03
 Coeff:      0.318D-03 0.176D-03-0.902D-03-0.754D-03 0.172D-02 0.489D-02
 Coeff:     -0.538D-02-0.406D-02 0.775D-02 0.182D-01-0.183D-01-0.146D+00
 Coeff:     -0.913D-01 0.123D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=1.87D-06 DE= 7.28D-12 OVMax= 2.61D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.95D-09    CP:  1.00D+00  1.32D+00  1.07D+00  1.38D+00
 E= -3057.96472721380     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.83D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96472721380     IErMin=20 ErrMin= 1.83D-07
 ErrMax= 1.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-12 BMatP= 5.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-05-0.209D-05-0.374D-04-0.556D-04 0.130D-03 0.219D-03
 Coeff-Com: -0.186D-03-0.930D-03 0.177D-03 0.384D-02 0.438D-02-0.809D-02
 Coeff-Com: -0.545D-02 0.574D-02 0.294D-01 0.480D-01-0.122D+00-0.629D+00
 Coeff-Com:  0.352D+00 0.132D+01
 Coeff:     -0.100D-05-0.209D-05-0.374D-04-0.556D-04 0.130D-03 0.219D-03
 Coeff:     -0.186D-03-0.930D-03 0.177D-03 0.384D-02 0.438D-02-0.809D-02
 Coeff:     -0.545D-02 0.574D-02 0.294D-01 0.480D-01-0.122D+00-0.629D+00
 Coeff:      0.352D+00 0.132D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=2.85D-06 DE=-3.46D-11 OVMax= 3.69D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.28D-09    CP:  1.00D+00  1.36D+00  1.26D+00  1.77D+00  1.93D+00
 E= -3057.96472721373     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96472721380     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 4.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-04-0.441D-04-0.155D-04 0.204D-03-0.172D-03-0.239D-03
 Coeff-Com:  0.397D-03 0.936D-03 0.673D-03-0.249D-02 0.884D-03 0.460D-03
 Coeff-Com: -0.498D-02-0.307D-02 0.336D-01 0.891D-01-0.688D-01-0.118D+01
 Coeff-Com:  0.283D+00 0.185D+01
 Coeff:     -0.217D-04-0.441D-04-0.155D-04 0.204D-03-0.172D-03-0.239D-03
 Coeff:      0.397D-03 0.936D-03 0.673D-03-0.249D-02 0.884D-03 0.460D-03
 Coeff:     -0.498D-02-0.307D-02 0.336D-01 0.891D-01-0.688D-01-0.118D+01
 Coeff:      0.283D+00 0.185D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.81D-08 MaxDP=3.41D-06 DE= 6.55D-11 OVMax= 6.30D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.24D-09    CP:  1.00D+00  1.42D+00  1.45D+00  2.37D+00  3.00D+00
                    CP:  2.27D+00
 E= -3057.96472721394     Delta-E=       -0.000000000208 Rises=F Damp=F
 DIIS: error= 7.40D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96472721394     IErMin=20 ErrMin= 7.40D-08
 ErrMax= 7.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 2.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-04 0.153D-04-0.939D-04-0.968D-04 0.151D-03 0.420D-03
 Coeff-Com: -0.278D-03-0.227D-02-0.194D-02 0.537D-02 0.199D-02-0.527D-02
 Coeff-Com: -0.170D-01-0.165D-01 0.926D-01 0.328D+00-0.472D+00-0.688D+00
 Coeff-Com:  0.412D+00 0.136D+01
 Coeff:      0.373D-04 0.153D-04-0.939D-04-0.968D-04 0.151D-03 0.420D-03
 Coeff:     -0.278D-03-0.227D-02-0.194D-02 0.537D-02 0.199D-02-0.527D-02
 Coeff:     -0.170D-01-0.165D-01 0.926D-01 0.328D+00-0.472D+00-0.688D+00
 Coeff:      0.412D+00 0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=2.13D-06 DE=-2.08D-10 OVMax= 4.67D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.27D-09    CP:  1.00D+00  1.46D+00  1.58D+00  2.67D+00  3.00D+00
                    CP:  3.00D+00  1.76D+00
 E= -3057.96472721394     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 2.41D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96472721394     IErMin=20 ErrMin= 2.41D-08
 ErrMax= 2.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 9.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-04-0.111D-04-0.433D-05 0.225D-04-0.137D-04-0.181D-03
 Coeff-Com: -0.480D-03 0.545D-04 0.105D-02 0.302D-03-0.108D-02-0.447D-02
 Coeff-Com: -0.646D-02 0.164D-01 0.749D-01 0.850D-01-0.214D+00-0.242D+00
 Coeff-Com:  0.346D+00 0.945D+00
 Coeff:      0.179D-04-0.111D-04-0.433D-05 0.225D-04-0.137D-04-0.181D-03
 Coeff:     -0.480D-03 0.545D-04 0.105D-02 0.302D-03-0.108D-02-0.447D-02
 Coeff:     -0.646D-02 0.164D-01 0.749D-01 0.850D-01-0.214D+00-0.242D+00
 Coeff:      0.346D+00 0.945D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.55D-09 MaxDP=6.51D-07 DE= 6.37D-12 OVMax= 1.28D-06

 Error on total polarization charges =  0.01710
 SCF Done:  E(UBHandHLYP) =  -3057.96472721     A.U. after   28 cycles
            NFock= 28  Conv=0.36D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053156924793D+03 PE=-1.244384229347D+04 EE= 3.728770109613D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jun 11 14:44:01 2021, MaxMem=  4294967296 cpu:     20999.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10104972D+03


 **** Warning!!: The largest beta MO coefficient is  0.99872349D+02

 Leave Link  801 at Fri Jun 11 14:44:01 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Fri Jun 11 14:44:09 2021, MaxMem=  4294967296 cpu:       107.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jun 11 14:44:09 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jun 11 15:09:44 2021, MaxMem=  4294967296 cpu:     21557.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.72D+02 2.71D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.52D+01 4.58D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.13D-01 1.19D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.33D-03 6.65D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.75D-05 5.61D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.73D-07 3.75D-05.
    117 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 3.46D-09 4.41D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 3.32D-11 3.99D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 3.19D-13 3.12D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 1.14D-14 5.32D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 3.70D-15 2.58D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 3.94D-15 5.55D-09.
      1 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 1.86D-15 1.84D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   999 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jun 11 17:38:57 2021, MaxMem=  4294967296 cpu:    141333.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37056-102.74102 -39.74365 -34.83081 -34.81064
 Alpha  occ. eigenvalues --  -34.78924 -19.76355 -19.75916 -19.73160 -19.71689
 Alpha  occ. eigenvalues --  -19.70980 -19.69056 -14.85353 -14.83930 -10.77055
 Alpha  occ. eigenvalues --  -10.76398 -10.66102 -10.65668 -10.60914 -10.60406
 Alpha  occ. eigenvalues --  -10.57795 -10.57381 -10.57150 -10.56893  -9.81773
 Alpha  occ. eigenvalues --   -7.46819  -7.46527  -7.46522  -4.77251  -3.23896
 Alpha  occ. eigenvalues --   -3.19903  -3.15708  -1.30920  -1.30418  -1.21135
 Alpha  occ. eigenvalues --   -1.20643  -1.20247  -1.16416  -1.08294  -1.07269
 Alpha  occ. eigenvalues --   -0.93685  -0.93066  -0.86029  -0.85408  -0.85026
 Alpha  occ. eigenvalues --   -0.80130  -0.79321  -0.74954  -0.74140  -0.69499
 Alpha  occ. eigenvalues --   -0.68979  -0.67076  -0.65725  -0.65058  -0.64878
 Alpha  occ. eigenvalues --   -0.63465  -0.62945  -0.61821  -0.59531  -0.58594
 Alpha  occ. eigenvalues --   -0.58332  -0.57921  -0.57272  -0.56844  -0.55750
 Alpha  occ. eigenvalues --   -0.54762  -0.53726  -0.53336  -0.53113  -0.52885
 Alpha  occ. eigenvalues --   -0.52218  -0.51830  -0.50937  -0.50102  -0.49305
 Alpha  occ. eigenvalues --   -0.47861  -0.47653  -0.47189  -0.46357  -0.45824
 Alpha  occ. eigenvalues --   -0.45502  -0.44973  -0.44500  -0.43729  -0.43230
 Alpha  occ. eigenvalues --   -0.42058  -0.41187  -0.41091  -0.40995  -0.40744
 Alpha  occ. eigenvalues --   -0.40261  -0.39755  -0.39093  -0.38159  -0.33920
 Alpha  occ. eigenvalues --   -0.33845  -0.33785
 Alpha virt. eigenvalues --   -0.00586   0.00724   0.01231   0.01503   0.01804
 Alpha virt. eigenvalues --    0.02492   0.02518   0.02773   0.03381   0.03882
 Alpha virt. eigenvalues --    0.04289   0.04598   0.04841   0.05318   0.05676
 Alpha virt. eigenvalues --    0.05903   0.06266   0.06541   0.06661   0.07269
 Alpha virt. eigenvalues --    0.08059   0.08273   0.08506   0.08884   0.09120
 Alpha virt. eigenvalues --    0.09583   0.09877   0.10351   0.10610   0.10685
 Alpha virt. eigenvalues --    0.11149   0.11413   0.11969   0.12237   0.12455
 Alpha virt. eigenvalues --    0.12997   0.13142   0.13547   0.13733   0.13840
 Alpha virt. eigenvalues --    0.14448   0.14678   0.14796   0.14909   0.15152
 Alpha virt. eigenvalues --    0.15419   0.15425   0.15615   0.16012   0.16146
 Alpha virt. eigenvalues --    0.16468   0.16588   0.16868   0.16967   0.17197
 Alpha virt. eigenvalues --    0.17646   0.17770   0.17928   0.18516   0.18600
 Alpha virt. eigenvalues --    0.18879   0.19298   0.19582   0.19914   0.20095
 Alpha virt. eigenvalues --    0.20233   0.20494   0.21099   0.21183   0.21352
 Alpha virt. eigenvalues --    0.21572   0.21823   0.22139   0.22511   0.22682
 Alpha virt. eigenvalues --    0.23076   0.23407   0.23604   0.24238   0.24688
 Alpha virt. eigenvalues --    0.25042   0.25279   0.25430   0.25703   0.25922
 Alpha virt. eigenvalues --    0.26178   0.26678   0.26809   0.27141   0.27591
 Alpha virt. eigenvalues --    0.27845   0.28028   0.28280   0.28445   0.29262
 Alpha virt. eigenvalues --    0.29397   0.29689   0.29931   0.30448   0.30933
 Alpha virt. eigenvalues --    0.31344   0.31608   0.31998   0.32363   0.32806
 Alpha virt. eigenvalues --    0.33245   0.33341   0.33553   0.33609   0.34112
 Alpha virt. eigenvalues --    0.34550   0.34723   0.34933   0.35655   0.35792
 Alpha virt. eigenvalues --    0.36325   0.36440   0.36682   0.37023   0.37258
 Alpha virt. eigenvalues --    0.37603   0.38013   0.38268   0.38478   0.38801
 Alpha virt. eigenvalues --    0.39123   0.39790   0.40074   0.40670   0.41045
 Alpha virt. eigenvalues --    0.41782   0.41961   0.42664   0.43252   0.43757
 Alpha virt. eigenvalues --    0.44424   0.44712   0.45354   0.45840   0.46041
 Alpha virt. eigenvalues --    0.46497   0.46860   0.47895   0.48262   0.48939
 Alpha virt. eigenvalues --    0.49695   0.49960   0.50429   0.50904   0.51218
 Alpha virt. eigenvalues --    0.52712   0.52891   0.53223   0.53702   0.54837
 Alpha virt. eigenvalues --    0.55079   0.55366   0.57369   0.57766   0.57835
 Alpha virt. eigenvalues --    0.58260   0.58564   0.59155   0.60383   0.61164
 Alpha virt. eigenvalues --    0.62118   0.62262   0.63452   0.63590   0.63875
 Alpha virt. eigenvalues --    0.64381   0.64855   0.64949   0.66263   0.66925
 Alpha virt. eigenvalues --    0.67077   0.68130   0.68970   0.69402   0.69833
 Alpha virt. eigenvalues --    0.71251   0.71861   0.72444   0.73031   0.73979
 Alpha virt. eigenvalues --    0.74923   0.75102   0.75422   0.75634   0.76263
 Alpha virt. eigenvalues --    0.76777   0.77015   0.77616   0.78094   0.78576
 Alpha virt. eigenvalues --    0.78965   0.79988   0.80416   0.80797   0.81432
 Alpha virt. eigenvalues --    0.82051   0.82114   0.82981   0.83375   0.83944
 Alpha virt. eigenvalues --    0.84538   0.84889   0.85401   0.86450   0.86732
 Alpha virt. eigenvalues --    0.87157   0.87577   0.89219   0.90088   0.90377
 Alpha virt. eigenvalues --    0.91444   0.92923   0.95315   0.96371   0.97219
 Alpha virt. eigenvalues --    0.98617   0.99938   1.01308   1.02752   1.03718
 Alpha virt. eigenvalues --    1.04912   1.06568   1.07591   1.08904   1.09086
 Alpha virt. eigenvalues --    1.09826   1.11011   1.12666   1.13231   1.13366
 Alpha virt. eigenvalues --    1.14641   1.15601   1.15879   1.16919   1.17315
 Alpha virt. eigenvalues --    1.18989   1.19894   1.20412   1.21235   1.21634
 Alpha virt. eigenvalues --    1.22650   1.22736   1.23373   1.25829   1.26597
 Alpha virt. eigenvalues --    1.26907   1.27494   1.27695   1.28542   1.29689
 Alpha virt. eigenvalues --    1.31011   1.31925   1.32540   1.33254   1.33810
 Alpha virt. eigenvalues --    1.35624   1.36541   1.37008   1.39140   1.39885
 Alpha virt. eigenvalues --    1.40627   1.42063   1.42982   1.44422   1.45339
 Alpha virt. eigenvalues --    1.47784   1.49683   1.50240   1.50985   1.51661
 Alpha virt. eigenvalues --    1.54112   1.54403   1.54721   1.55797   1.56512
 Alpha virt. eigenvalues --    1.56948   1.57419   1.57700   1.58303   1.59559
 Alpha virt. eigenvalues --    1.59906   1.60941   1.61345   1.63343   1.64114
 Alpha virt. eigenvalues --    1.65777   1.66184   1.66980   1.67900   1.68365
 Alpha virt. eigenvalues --    1.68457   1.68888   1.69639   1.70312   1.71132
 Alpha virt. eigenvalues --    1.71507   1.73131   1.73487   1.73545   1.74630
 Alpha virt. eigenvalues --    1.74892   1.75986   1.76358   1.77669   1.78040
 Alpha virt. eigenvalues --    1.78472   1.79524   1.80175   1.80993   1.81168
 Alpha virt. eigenvalues --    1.82699   1.82798   1.83820   1.84461   1.85750
 Alpha virt. eigenvalues --    1.86456   1.86991   1.88666   1.89032   1.89644
 Alpha virt. eigenvalues --    1.90245   1.90451   1.91743   1.92152   1.92438
 Alpha virt. eigenvalues --    1.93327   1.94394   1.97116   1.97791   1.98873
 Alpha virt. eigenvalues --    1.99752   2.01069   2.02163   2.03293   2.04182
 Alpha virt. eigenvalues --    2.05733   2.06375   2.08228   2.09728   2.11361
 Alpha virt. eigenvalues --    2.12007   2.12204   2.13338   2.13890   2.15180
 Alpha virt. eigenvalues --    2.16115   2.16338   2.18194   2.18662   2.18954
 Alpha virt. eigenvalues --    2.19440   2.20679   2.21381   2.23616   2.23835
 Alpha virt. eigenvalues --    2.25044   2.26823   2.28186   2.28415   2.29204
 Alpha virt. eigenvalues --    2.29512   2.31416   2.32266   2.33980   2.35144
 Alpha virt. eigenvalues --    2.35934   2.38048   2.38971   2.41812   2.43130
 Alpha virt. eigenvalues --    2.44461   2.45850   2.46525   2.47398   2.49559
 Alpha virt. eigenvalues --    2.49924   2.52096   2.52927   2.54440   2.59232
 Alpha virt. eigenvalues --    2.59656   2.60277   2.60867   2.62178   2.63250
 Alpha virt. eigenvalues --    2.64040   2.64084   2.64542   2.64777   2.65454
 Alpha virt. eigenvalues --    2.65689   2.67182   2.67382   2.68090   2.68724
 Alpha virt. eigenvalues --    2.69275   2.71853   2.72520   2.73124   2.74903
 Alpha virt. eigenvalues --    2.75689   2.75969   2.76862   2.77685   2.78487
 Alpha virt. eigenvalues --    2.79199   2.79529   2.81008   2.81214   2.82096
 Alpha virt. eigenvalues --    2.83264   2.84562   2.85321   2.86410   2.89400
 Alpha virt. eigenvalues --    2.89583   2.90339   2.91512   2.91975   2.93812
 Alpha virt. eigenvalues --    2.96249   2.98094   2.98963   3.00842   3.02318
 Alpha virt. eigenvalues --    3.03031   3.03561   3.05645   3.06412   3.08279
 Alpha virt. eigenvalues --    3.08936   3.09843   3.11843   3.12723   3.13857
 Alpha virt. eigenvalues --    3.15755   3.16706   3.17049   3.18659   3.19219
 Alpha virt. eigenvalues --    3.19871   3.20326   3.22499   3.24956   3.26352
 Alpha virt. eigenvalues --    3.27946   3.29123   3.30271   3.30465   3.31930
 Alpha virt. eigenvalues --    3.32828   3.34246   3.35130   3.36342   3.39019
 Alpha virt. eigenvalues --    3.40149   3.41353   3.43080   3.45184   3.46791
 Alpha virt. eigenvalues --    3.48406   3.50370   3.52523   3.60689   3.62479
 Alpha virt. eigenvalues --    3.74643   3.75471   3.76999   3.78033   3.85710
 Alpha virt. eigenvalues --    3.86356   3.88043   3.90319   3.94697   3.95239
 Alpha virt. eigenvalues --    3.95354   3.95998   3.98593   3.98850   3.99825
 Alpha virt. eigenvalues --    4.00220   4.01174   4.02061   4.03178   4.03592
 Alpha virt. eigenvalues --    4.05726   4.06975   4.08696   4.09077   4.09901
 Alpha virt. eigenvalues --    4.10117   4.11464   4.15789   4.18599   4.24518
 Alpha virt. eigenvalues --    4.25483   4.28460   4.29513   4.32920   4.41667
 Alpha virt. eigenvalues --    4.44253   4.47328   4.47956   4.52332   4.54718
 Alpha virt. eigenvalues --    4.89630   4.92200   4.98799   5.01177   5.20110
 Alpha virt. eigenvalues --    5.20546   5.24620   5.27344   5.30409   5.33629
 Alpha virt. eigenvalues --    5.47960   5.50314   5.62209   5.63498   5.67169
 Alpha virt. eigenvalues --    5.68339   5.85540   5.86489   5.88246   5.92020
 Alpha virt. eigenvalues --    6.12862   6.14878   7.64714   7.68657   7.71776
 Alpha virt. eigenvalues --    7.82536   7.83590  10.12326  10.17939  10.23082
 Alpha virt. eigenvalues --   10.32376  24.22115  24.22561  24.25536  24.27349
 Alpha virt. eigenvalues --   24.28950  24.29858  24.42374  24.42907  24.43155
 Alpha virt. eigenvalues --   24.43462  26.36275  26.63347  26.88868  33.02593
 Alpha virt. eigenvalues --   36.11612  36.15637  43.75965  43.79359  43.86740
 Alpha virt. eigenvalues --   50.48912  50.50402  50.53904  50.55494  50.62962
 Alpha virt. eigenvalues --   50.63899 185.55281 217.18653 982.34378
  Beta  occ. eigenvalues -- -325.37049-102.74030 -39.71435 -34.78946 -34.78385
  Beta  occ. eigenvalues --  -34.77963 -19.76355 -19.75916 -19.73051 -19.71679
  Beta  occ. eigenvalues --  -19.70970 -19.69057 -14.85151 -14.83718 -10.77053
  Beta  occ. eigenvalues --  -10.76395 -10.66109 -10.65675 -10.60908 -10.60398
  Beta  occ. eigenvalues --  -10.57795 -10.57380 -10.57148 -10.56892  -9.81700
  Beta  occ. eigenvalues --   -7.46575  -7.46484  -7.46480  -4.70734  -3.13208
  Beta  occ. eigenvalues --   -3.12592  -3.11660  -1.30913  -1.30412  -1.21104
  Beta  occ. eigenvalues --   -1.20550  -1.20140  -1.16417  -1.07982  -1.06938
  Beta  occ. eigenvalues --   -0.93612  -0.92986  -0.85565  -0.85372  -0.84922
  Beta  occ. eigenvalues --   -0.80126  -0.79306  -0.74894  -0.74086  -0.69426
  Beta  occ. eigenvalues --   -0.68944  -0.66982  -0.65591  -0.64860  -0.64776
  Beta  occ. eigenvalues --   -0.63128  -0.61807  -0.59351  -0.58575  -0.58232
  Beta  occ. eigenvalues --   -0.57639  -0.56802  -0.56578  -0.55363  -0.53723
  Beta  occ. eigenvalues --   -0.53249  -0.53047  -0.52226  -0.52017  -0.51154
  Beta  occ. eigenvalues --   -0.50481  -0.50044  -0.49461  -0.48902  -0.48014
  Beta  occ. eigenvalues --   -0.47495  -0.47154  -0.46295  -0.46005  -0.45461
  Beta  occ. eigenvalues --   -0.45183  -0.44334  -0.43816  -0.43179  -0.41963
  Beta  occ. eigenvalues --   -0.41175  -0.41121  -0.40913  -0.40775  -0.40386
  Beta  occ. eigenvalues --   -0.39643  -0.39090  -0.38717  -0.35748  -0.33712
  Beta  occ. eigenvalues --   -0.33601
  Beta virt. eigenvalues --   -0.03356  -0.00439   0.00731   0.01234   0.01515
  Beta virt. eigenvalues --    0.01816   0.02502   0.02536   0.02780   0.03385
  Beta virt. eigenvalues --    0.03931   0.04306   0.04607   0.04844   0.05325
  Beta virt. eigenvalues --    0.05680   0.05929   0.06270   0.06557   0.06698
  Beta virt. eigenvalues --    0.07274   0.08074   0.08300   0.08510   0.08894
  Beta virt. eigenvalues --    0.09132   0.09589   0.09896   0.10357   0.10629
  Beta virt. eigenvalues --    0.10688   0.11155   0.11505   0.12014   0.12249
  Beta virt. eigenvalues --    0.12472   0.13005   0.13151   0.13575   0.13747
  Beta virt. eigenvalues --    0.13856   0.14463   0.14696   0.14803   0.14940
  Beta virt. eigenvalues --    0.15170   0.15431   0.15469   0.15816   0.16020
  Beta virt. eigenvalues --    0.16175   0.16474   0.16619   0.16874   0.16979
  Beta virt. eigenvalues --    0.17271   0.17663   0.17782   0.17958   0.18526
  Beta virt. eigenvalues --    0.18618   0.18895   0.19327   0.19636   0.19931
  Beta virt. eigenvalues --    0.20102   0.20261   0.20499   0.21114   0.21221
  Beta virt. eigenvalues --    0.21441   0.21612   0.21833   0.22173   0.22544
  Beta virt. eigenvalues --    0.22703   0.23099   0.23457   0.23634   0.24305
  Beta virt. eigenvalues --    0.24703   0.25073   0.25299   0.25447   0.25755
  Beta virt. eigenvalues --    0.25939   0.26208   0.26699   0.26848   0.27170
  Beta virt. eigenvalues --    0.27626   0.27868   0.28070   0.28319   0.28481
  Beta virt. eigenvalues --    0.29300   0.29449   0.29706   0.29975   0.30477
  Beta virt. eigenvalues --    0.30971   0.31396   0.31630   0.32038   0.32385
  Beta virt. eigenvalues --    0.32825   0.33263   0.33372   0.33607   0.33736
  Beta virt. eigenvalues --    0.34149   0.34608   0.34754   0.34961   0.35689
  Beta virt. eigenvalues --    0.35809   0.36343   0.36470   0.36722   0.37055
  Beta virt. eigenvalues --    0.37279   0.37624   0.38048   0.38305   0.38520
  Beta virt. eigenvalues --    0.38832   0.39152   0.39859   0.40086   0.40689
  Beta virt. eigenvalues --    0.41070   0.41949   0.42019   0.42684   0.43293
  Beta virt. eigenvalues --    0.43779   0.44458   0.44738   0.45382   0.45867
  Beta virt. eigenvalues --    0.46086   0.46518   0.46888   0.47931   0.48287
  Beta virt. eigenvalues --    0.48987   0.49759   0.49983   0.50476   0.50954
  Beta virt. eigenvalues --    0.51239   0.52742   0.52956   0.53250   0.53770
  Beta virt. eigenvalues --    0.54904   0.55193   0.55491   0.57416   0.57819
  Beta virt. eigenvalues --    0.57966   0.58297   0.58606   0.59190   0.60421
  Beta virt. eigenvalues --    0.61194   0.62183   0.62323   0.63495   0.63606
  Beta virt. eigenvalues --    0.63908   0.64409   0.64871   0.64972   0.66301
  Beta virt. eigenvalues --    0.66977   0.67122   0.68190   0.69006   0.69442
  Beta virt. eigenvalues --    0.69887   0.71269   0.71893   0.72464   0.73103
  Beta virt. eigenvalues --    0.74050   0.74958   0.75155   0.75481   0.75647
  Beta virt. eigenvalues --    0.76306   0.76786   0.77038   0.77639   0.78111
  Beta virt. eigenvalues --    0.78607   0.79014   0.80060   0.80492   0.80825
  Beta virt. eigenvalues --    0.81473   0.82089   0.82124   0.83026   0.83408
  Beta virt. eigenvalues --    0.84036   0.84594   0.84915   0.85439   0.86470
  Beta virt. eigenvalues --    0.86789   0.87213   0.87601   0.89235   0.90101
  Beta virt. eigenvalues --    0.90500   0.91769   0.93150   0.95377   0.96689
  Beta virt. eigenvalues --    0.97305   0.98965   1.00068   1.01400   1.02881
  Beta virt. eigenvalues --    1.03772   1.05157   1.06622   1.07686   1.08972
  Beta virt. eigenvalues --    1.09349   1.10004   1.11156   1.12782   1.13326
  Beta virt. eigenvalues --    1.13471   1.14696   1.15654   1.15921   1.16970
  Beta virt. eigenvalues --    1.17358   1.19087   1.20001   1.20453   1.21287
  Beta virt. eigenvalues --    1.21765   1.22697   1.22761   1.23435   1.25870
  Beta virt. eigenvalues --    1.26686   1.26991   1.27563   1.27727   1.28570
  Beta virt. eigenvalues --    1.29704   1.31071   1.32042   1.32612   1.33302
  Beta virt. eigenvalues --    1.33839   1.35740   1.36555   1.37105   1.39174
  Beta virt. eigenvalues --    1.39916   1.40766   1.42125   1.43097   1.44533
  Beta virt. eigenvalues --    1.45399   1.47832   1.49732   1.50256   1.51026
  Beta virt. eigenvalues --    1.51684   1.54146   1.54433   1.54798   1.55814
  Beta virt. eigenvalues --    1.56540   1.56963   1.57434   1.57743   1.58336
  Beta virt. eigenvalues --    1.59575   1.60004   1.61011   1.61464   1.63362
  Beta virt. eigenvalues --    1.64131   1.65804   1.66359   1.67000   1.67925
  Beta virt. eigenvalues --    1.68376   1.68575   1.69023   1.69783   1.70519
  Beta virt. eigenvalues --    1.71192   1.71629   1.73162   1.73513   1.73664
  Beta virt. eigenvalues --    1.74683   1.74923   1.76366   1.76411   1.77748
  Beta virt. eigenvalues --    1.78108   1.78641   1.79575   1.80214   1.81063
  Beta virt. eigenvalues --    1.81350   1.82799   1.82859   1.83901   1.84498
  Beta virt. eigenvalues --    1.85844   1.86474   1.87024   1.88725   1.89120
  Beta virt. eigenvalues --    1.89752   1.90364   1.90494   1.91954   1.92205
  Beta virt. eigenvalues --    1.92458   1.93413   1.94554   1.97328   1.97927
  Beta virt. eigenvalues --    1.98995   1.99839   2.01365   2.02409   2.03317
  Beta virt. eigenvalues --    2.04558   2.05784   2.06589   2.08345   2.09952
  Beta virt. eigenvalues --    2.11489   2.12055   2.12286   2.13402   2.14090
  Beta virt. eigenvalues --    2.15260   2.16291   2.16524   2.18254   2.18711
  Beta virt. eigenvalues --    2.19025   2.19510   2.20892   2.21475   2.23706
  Beta virt. eigenvalues --    2.24024   2.25085   2.26943   2.28370   2.28482
  Beta virt. eigenvalues --    2.29312   2.29869   2.31481   2.32694   2.34328
  Beta virt. eigenvalues --    2.35464   2.36687   2.38311   2.39726   2.41899
  Beta virt. eigenvalues --    2.43484   2.45181   2.46026   2.46736   2.47744
  Beta virt. eigenvalues --    2.49620   2.50021   2.52258   2.53285   2.54728
  Beta virt. eigenvalues --    2.59326   2.59722   2.60353   2.60942   2.62224
  Beta virt. eigenvalues --    2.63369   2.64081   2.64121   2.64573   2.64828
  Beta virt. eigenvalues --    2.65526   2.65922   2.67211   2.67482   2.68208
  Beta virt. eigenvalues --    2.68782   2.69325   2.72067   2.72544   2.73332
  Beta virt. eigenvalues --    2.74956   2.75868   2.76114   2.76889   2.77703
  Beta virt. eigenvalues --    2.78567   2.79333   2.79670   2.81042   2.81252
  Beta virt. eigenvalues --    2.82183   2.83300   2.84581   2.85343   2.86423
  Beta virt. eigenvalues --    2.89419   2.89635   2.90379   2.91553   2.92006
  Beta virt. eigenvalues --    2.93868   2.96422   2.98133   2.98997   3.00875
  Beta virt. eigenvalues --    3.02348   3.03071   3.03661   3.05748   3.06481
  Beta virt. eigenvalues --    3.08313   3.09007   3.09866   3.11871   3.12747
  Beta virt. eigenvalues --    3.13880   3.15832   3.16780   3.17083   3.18694
  Beta virt. eigenvalues --    3.19232   3.19933   3.20418   3.22656   3.24995
  Beta virt. eigenvalues --    3.26428   3.27988   3.29155   3.30376   3.30537
  Beta virt. eigenvalues --    3.31974   3.32861   3.34261   3.35151   3.36379
  Beta virt. eigenvalues --    3.39084   3.40205   3.41430   3.43126   3.45316
  Beta virt. eigenvalues --    3.46872   3.48425   3.50392   3.52592   3.60713
  Beta virt. eigenvalues --    3.62488   3.74771   3.75511   3.77055   3.78081
  Beta virt. eigenvalues --    3.85760   3.86389   3.88223   3.90342   3.94718
  Beta virt. eigenvalues --    3.95240   3.95360   3.96010   3.98650   3.98870
  Beta virt. eigenvalues --    3.99840   4.01036   4.01516   4.02308   4.03319
  Beta virt. eigenvalues --    4.03933   4.06471   4.08434   4.09340   4.09932
  Beta virt. eigenvalues --    4.10503   4.12839   4.14298   4.17351   4.23669
  Beta virt. eigenvalues --    4.24755   4.25527   4.28755   4.29579   4.34485
  Beta virt. eigenvalues --    4.42032   4.44467   4.47348   4.47992   4.52637
  Beta virt. eigenvalues --    4.54947   4.89750   4.92325   4.98902   5.01283
  Beta virt. eigenvalues --    5.20110   5.20546   5.24622   5.27360   5.30444
  Beta virt. eigenvalues --    5.33712   5.47999   5.50357   5.62214   5.63502
  Beta virt. eigenvalues --    5.67263   5.68453   5.85569   5.86496   5.88284
  Beta virt. eigenvalues --    5.92027   6.12878   6.14896   7.66563   7.70304
  Beta virt. eigenvalues --    7.73853   7.85559   7.93080  10.12668  10.21014
  Beta virt. eigenvalues --   10.25824  10.35275  24.22115  24.22560  24.25534
  Beta virt. eigenvalues --   24.27352  24.28950  24.29861  24.42375  24.42908
  Beta virt. eigenvalues --   24.43156  24.43463  26.36312  26.63384  26.89031
  Beta virt. eigenvalues --   33.05435  36.11785  36.15817  43.78373  43.81612
  Beta virt. eigenvalues --   43.88962  50.48916  50.50403  50.53903  50.55583
  Beta virt. eigenvalues --   50.62971  50.63905 185.56287 217.18707 982.34568
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   19.632924  -4.217942  -0.343182  -0.003623   0.038192  -0.051000
     2  C   -4.217942   9.454791  -0.175659  -0.036486  -0.075551   0.071193
     3  C   -0.343182  -0.175659   6.026054   0.408989   0.421336   0.383442
     4  H   -0.003623  -0.036486   0.408989   0.565189  -0.014235  -0.048229
     5  H    0.038192  -0.075551   0.421336  -0.014235   0.530609  -0.035803
     6  H   -0.051000   0.071193   0.383442  -0.048229  -0.035803   0.533745
     7  C    0.924893  -0.576473  -0.323286   0.002808  -0.016171  -0.012194
     8  H   -0.147212   0.020863   0.038914  -0.003872   0.002781  -0.004186
     9  H    0.009590   0.056780  -0.015894  -0.002958   0.003060   0.007378
    10  H    0.004776  -0.052309   0.003039   0.002167  -0.004009   0.003855
    11  C   -6.990034   0.107001   0.511692   0.021302   0.000833  -0.022239
    12  O   -0.241003   0.082439  -0.004877   0.000777   0.000400   0.001112
    13  N   -1.722724  -0.034427   0.110640  -0.004537  -0.008527   0.006381
    14  H   -0.029418   0.006992   0.020940  -0.000302  -0.000130   0.001537
    15  H   -0.115760   0.078442  -0.025411   0.001439   0.000494  -0.000024
    16  Cu   0.805101   0.240563  -0.110149  -0.000252  -0.001155  -0.009003
    17  H   -0.000807  -0.000263   0.000016   0.000000   0.000000   0.000001
    18  H    0.001272  -0.000337  -0.000089  -0.000031  -0.000002   0.000012
    19  H   -0.001181  -0.000128   0.000045   0.000004   0.000001  -0.000003
    20  C    0.005768   0.000545  -0.000111  -0.000003  -0.000005   0.000002
    21  C   -0.032216   0.003588   0.000116   0.000031   0.000016  -0.000006
    22  H   -0.000266   0.000023  -0.000001   0.000000   0.000000   0.000000
    23  C    0.002873   0.000049  -0.000002   0.000000   0.000001  -0.000001
    24  H   -0.000041   0.000054   0.000002   0.000001   0.000000   0.000000
    25  O   -0.002266   0.000068   0.000004   0.000000   0.000000   0.000001
    26  C   -0.119776  -0.031815   0.001587  -0.000179  -0.000048   0.000162
    27  H   -0.000144   0.000089  -0.000004   0.000001   0.000000   0.000000
    28  N   -0.285468   0.021150  -0.000015  -0.000210   0.000054   0.000163
    29  C    0.063717   0.021578  -0.001802   0.000407   0.000051  -0.000130
    30  O   -0.037194   0.002910  -0.000432   0.000007  -0.000011  -0.000001
    31  H   -0.000798   0.000248   0.000012   0.000004   0.000000   0.000001
    32  H    0.000066  -0.000018   0.000000   0.000000   0.000000   0.000000
    33  O    0.028692   0.000526  -0.000301   0.000014   0.000002  -0.000036
    34  O    0.099583  -0.033827  -0.003208  -0.000158  -0.000001  -0.000014
    35  Cl  -0.461485  -0.079427   0.017227  -0.002575   0.000071   0.002214
    36  H    0.030159  -0.003138  -0.000875   0.000114  -0.000035   0.000047
    37  H    0.003786   0.000400  -0.000142   0.000003  -0.000003   0.000009
    38  H   -0.081582   0.002967   0.001016   0.000038   0.000011  -0.000073
    39  H   -0.014328   0.001127   0.000721  -0.000018  -0.000040   0.000047
    40  H   -0.139251   0.570127  -0.074932  -0.012334  -0.013056   0.009973
    41  H    0.445714   0.078451  -0.142230  -0.030722   0.001054   0.004837
    42  O   -0.087594   0.032496   0.032698   0.003970   0.001433  -0.014261
    43  H   -0.031166   0.002431  -0.000870   0.000608  -0.000339  -0.000461
    44  H    0.009247  -0.002876   0.000152   0.000014   0.000009  -0.000023
    45  H   -0.021557   0.003583   0.000965   0.000689   0.000011  -0.000233
    46  H   -0.014997   0.001175   0.001103  -0.000150   0.000066   0.000086
               7          8          9         10         11         12
     1  C    0.924893  -0.147212   0.009590   0.004776  -6.990034  -0.241003
     2  C   -0.576473   0.020863   0.056780  -0.052309   0.107001   0.082439
     3  C   -0.323286   0.038914  -0.015894   0.003039   0.511692  -0.004877
     4  H    0.002808  -0.003872  -0.002958   0.002167   0.021302   0.000777
     5  H   -0.016171   0.002781   0.003060  -0.004009   0.000833   0.000400
     6  H   -0.012194  -0.004186   0.007378   0.003855  -0.022239   0.001112
     7  C    6.125868   0.335665   0.384359   0.416227  -0.589628  -0.015848
     8  H    0.335665   0.599712  -0.047826  -0.029792   0.098534  -0.002781
     9  H    0.384359  -0.047826   0.510669  -0.019242  -0.065051   0.004682
    10  H    0.416227  -0.029792  -0.019242   0.506883  -0.024609  -0.000135
    11  C   -0.589628   0.098534  -0.065051  -0.024609  11.801712   0.438481
    12  O   -0.015848  -0.002781   0.004682  -0.000135   0.438481   8.106531
    13  N   -0.046424   0.038882  -0.022049   0.002870   1.176687   0.002606
    14  H   -0.003241   0.007484  -0.000642   0.000205   0.018675   0.003062
    15  H   -0.006196  -0.014177   0.001523  -0.000692   0.032284   0.003130
    16  Cu   0.131299  -0.004511   0.000993   0.005671  -1.955326   0.056195
    17  H   -0.000034   0.000053  -0.000005  -0.000004   0.001689   0.000309
    18  H   -0.000068   0.000013   0.000010  -0.000003  -0.001941  -0.000141
    19  H   -0.000070   0.000031   0.000000  -0.000005   0.002364   0.000669
    20  C    0.000487  -0.000146  -0.000010   0.000037  -0.023563  -0.004905
    21  C   -0.001075   0.000039   0.000010  -0.000056   0.058445   0.007314
    22  H   -0.000010  -0.000007   0.000000   0.000000   0.000427   0.000096
    23  C    0.000017  -0.000009   0.000003  -0.000001  -0.002545  -0.000082
    24  H    0.000009  -0.000010   0.000002   0.000001  -0.000119  -0.000029
    25  O   -0.000032   0.000019  -0.000005   0.000001   0.001017   0.000140
    26  C    0.000601   0.000626   0.000147  -0.000462   0.190478   0.027642
    27  H    0.000021  -0.000013  -0.000001   0.000002  -0.000712  -0.000170
    28  N   -0.004172  -0.001701   0.000554  -0.000237   0.268303  -0.007177
    29  C    0.003668  -0.002118  -0.000009   0.000537  -0.149758  -0.030040
    30  O    0.000617  -0.000701   0.000053   0.000085   0.011961   0.004322
    31  H   -0.000080   0.000017  -0.000006   0.000004   0.000208  -0.000010
    32  H   -0.000003   0.000002   0.000000   0.000000   0.000090   0.000011
    33  O    0.000260  -0.000069   0.000283  -0.000013  -0.018074   0.000250
    34  O    0.002404  -0.003304   0.001767  -0.000323  -0.024365  -0.049450
    35  Cl  -0.016254   0.002627   0.001239  -0.000916   0.639277   0.018298
    36  H    0.001805  -0.002360   0.000745   0.000115  -0.015270   0.011519
    37  H    0.000334  -0.000072   0.000049   0.000028  -0.004994  -0.002927
    38  H   -0.003493  -0.000181  -0.000209   0.000041   0.032999   0.022903
    39  H   -0.001470  -0.000099   0.000050   0.000018   0.011627   0.002269
    40  H   -0.063193  -0.013011   0.009232  -0.003286  -0.021673   0.000090
    41  H   -0.002576   0.000159   0.003568  -0.007520  -0.189521  -0.006579
    42  O   -0.029351   0.001778   0.001706   0.001589   0.336553  -0.091852
    43  H    0.003259   0.001178  -0.003582  -0.000024   0.044705  -0.009281
    44  H   -0.000173   0.000867  -0.000024  -0.000086  -0.000131   0.000675
    45  H    0.001006  -0.000885  -0.000038   0.000142   0.006191   0.003463
    46  H   -0.004410   0.001354  -0.000062  -0.000435   0.069654  -0.003284
              13         14         15         16         17         18
     1  C   -1.722724  -0.029418  -0.115760   0.805101  -0.000807   0.001272
     2  C   -0.034427   0.006992   0.078442   0.240563  -0.000263  -0.000337
     3  C    0.110640   0.020940  -0.025411  -0.110149   0.000016  -0.000089
     4  H   -0.004537  -0.000302   0.001439  -0.000252   0.000000  -0.000031
     5  H   -0.008527  -0.000130   0.000494  -0.001155   0.000000  -0.000002
     6  H    0.006381   0.001537  -0.000024  -0.009003   0.000001   0.000012
     7  C   -0.046424  -0.003241  -0.006196   0.131299  -0.000034  -0.000068
     8  H    0.038882   0.007484  -0.014177  -0.004511   0.000053   0.000013
     9  H   -0.022049  -0.000642   0.001523   0.000993  -0.000005   0.000010
    10  H    0.002870   0.000205  -0.000692   0.005671  -0.000004  -0.000003
    11  C    1.176687   0.018675   0.032284  -1.955326   0.001689  -0.001941
    12  O    0.002606   0.003062   0.003130   0.056195   0.000309  -0.000141
    13  N    7.256208   0.351969   0.356676  -0.365772   0.000486   0.001490
    14  H    0.351969   0.366501  -0.037452  -0.029548   0.000225   0.000149
    15  H    0.356676  -0.037452   0.402222  -0.059307  -0.000210   0.000025
    16  Cu  -0.365772  -0.029548  -0.059307  33.777707   0.007524   0.039231
    17  H    0.000486   0.000225  -0.000210   0.007524   0.514506  -0.009317
    18  H    0.001490   0.000149   0.000025   0.039231  -0.009317   0.589651
    19  H    0.000279   0.000052   0.000013  -0.001505   0.013506  -0.048583
    20  C    0.000949   0.000544  -0.000341   0.197775  -0.111881   0.405476
    21  C    0.004352  -0.001637   0.006358  -0.492643   0.706396  -0.034940
    22  H   -0.000018  -0.000034  -0.000023  -0.003158   0.013290  -0.005178
    23  C   -0.000988   0.000342  -0.000142  -0.041997  -0.173141   0.025326
    24  H    0.000097   0.000082  -0.000006  -0.011177  -0.009926  -0.003564
    25  O    0.000837   0.000601   0.000083  -0.031028  -0.011362   0.000710
    26  C   -0.006727   0.009219  -0.014414  -0.319118  -0.037236  -0.044640
    27  H   -0.000055  -0.000016   0.000031  -0.003156  -0.016132  -0.029258
    28  N   -0.040135  -0.011251   0.012821  -1.444495  -0.020477  -0.001694
    29  C   -0.106952  -0.008465   0.013417  -0.165818  -0.125118   0.007955
    30  O   -0.022050  -0.005893   0.000618   0.157629   0.000765  -0.000824
    31  H   -0.001094  -0.000109   0.000135   0.010901   0.001005   0.000321
    32  H    0.000015   0.000001   0.000036   0.003460  -0.010116   0.005710
    33  O   -0.003830  -0.000099  -0.000509  -0.047411  -0.000169   0.002117
    34  O   -0.128642  -0.007583   0.004018   0.130436  -0.000758   0.000514
    35  Cl   0.100268   0.062386  -0.003034  -1.380833   0.001996  -0.008565
    36  H    0.014917   0.000805  -0.000154  -0.035529  -0.000007  -0.000177
    37  H   -0.000797  -0.000014   0.000005   0.007759  -0.000279   0.000374
    38  H    0.004163  -0.000586   0.002434   0.033146   0.000261  -0.001838
    39  H    0.002691   0.000484  -0.001213  -0.000367  -0.000026  -0.000036
    40  H   -0.050152  -0.008280   0.002427   0.041024  -0.000016  -0.000017
    41  H   -0.032035  -0.018156   0.007963   0.066487  -0.000048   0.001633
    42  O   -0.016289  -0.000448  -0.003340   0.025792  -0.000007  -0.000038
    43  H    0.009141   0.000472  -0.000849  -0.021927   0.000014  -0.000098
    44  H    0.001908   0.001165  -0.000789   0.041400   0.019030   0.001716
    45  H   -0.013924  -0.005963   0.004239   0.003388  -0.004874  -0.039826
    46  H    0.009758   0.002009  -0.001732  -0.144725   0.006709  -0.002851
              19         20         21         22         23         24
     1  C   -0.001181   0.005768  -0.032216  -0.000266   0.002873  -0.000041
     2  C   -0.000128   0.000545   0.003588   0.000023   0.000049   0.000054
     3  C    0.000045  -0.000111   0.000116  -0.000001  -0.000002   0.000002
     4  H    0.000004  -0.000003   0.000031   0.000000   0.000000   0.000001
     5  H    0.000001  -0.000005   0.000016   0.000000   0.000001   0.000000
     6  H   -0.000003   0.000002  -0.000006   0.000000  -0.000001   0.000000
     7  C   -0.000070   0.000487  -0.001075  -0.000010   0.000017   0.000009
     8  H    0.000031  -0.000146   0.000039  -0.000007  -0.000009  -0.000010
     9  H    0.000000  -0.000010   0.000010   0.000000   0.000003   0.000002
    10  H   -0.000005   0.000037  -0.000056   0.000000  -0.000001   0.000001
    11  C    0.002364  -0.023563   0.058445   0.000427  -0.002545  -0.000119
    12  O    0.000669  -0.004905   0.007314   0.000096  -0.000082  -0.000029
    13  N    0.000279   0.000949   0.004352  -0.000018  -0.000988   0.000097
    14  H    0.000052   0.000544  -0.001637  -0.000034   0.000342   0.000082
    15  H    0.000013  -0.000341   0.006358  -0.000023  -0.000142  -0.000006
    16  Cu  -0.001505   0.197775  -0.492643  -0.003158  -0.041997  -0.011177
    17  H    0.013506  -0.111881   0.706396   0.013290  -0.173141  -0.009926
    18  H   -0.048583   0.405476  -0.034940  -0.005178   0.025326  -0.003564
    19  H    0.538902   0.328056   0.155674   0.011008  -0.062632  -0.003101
    20  C    0.328056   6.563026  -1.808445  -0.049423  -0.032831   0.049355
    21  C    0.155674  -1.808445  11.562182   0.222266  -0.560480  -0.145593
    22  H    0.011008  -0.049423   0.222266   0.527336   0.320409  -0.045363
    23  C   -0.062632  -0.032831  -0.560480   0.320409   6.216462   0.432160
    24  H   -0.003101   0.049355  -0.145593  -0.045363   0.432160   0.548151
    25  O    0.000128   0.033697  -0.070917   0.000381  -0.007047   0.003119
    26  C   -0.026615   1.039978  -4.058463  -0.104730  -0.487187   0.073688
    27  H   -0.037794   0.450174  -0.125408   0.002190   0.021979   0.004032
    28  N   -0.014463  -0.161318   0.133355  -0.002952   0.148491   0.005912
    29  C   -0.052100  -0.039309  -0.202602  -0.031840   0.584325  -0.019338
    30  O    0.000106   0.013344  -0.030939   0.001612  -0.031187   0.000530
    31  H   -0.000541  -0.009857  -0.006594   0.000219   0.015556  -0.007752
    32  H    0.001332  -0.002982  -0.101532  -0.025561   0.401775  -0.021235
    33  O    0.006832  -0.035542   0.012049   0.000102   0.003867   0.000092
    34  O   -0.001380   0.000903  -0.010027  -0.000166   0.001023   0.000332
    35  Cl   0.002269  -0.025290   0.037888   0.000118   0.003399   0.000665
    36  H    0.000082  -0.000693  -0.002106  -0.000062  -0.000563   0.000178
    37  H   -0.003285   0.006553  -0.003946  -0.000077   0.001153   0.000068
    38  H    0.001070   0.006626  -0.001482  -0.000035  -0.002167  -0.000065
    39  H   -0.000031   0.001131   0.001872   0.000558  -0.001450   0.000065
    40  H   -0.000007  -0.000060   0.000029   0.000005  -0.000012  -0.000003
    41  H   -0.000280   0.000653  -0.001554   0.000023   0.000017  -0.000043
    42  O    0.000002   0.000154  -0.000267  -0.000002   0.000010   0.000002
    43  H    0.000030  -0.000307   0.000633   0.000000  -0.000010   0.000004
    44  H    0.007149  -0.039779   0.122911   0.008154  -0.091736  -0.007962
    45  H    0.006456   0.010162   0.073859  -0.000287  -0.043141   0.003062
    46  H    0.006007  -0.043104   0.109571   0.004210   0.010543  -0.000952
              25         26         27         28         29         30
     1  C   -0.002266  -0.119776  -0.000144  -0.285468   0.063717  -0.037194
     2  C    0.000068  -0.031815   0.000089   0.021150   0.021578   0.002910
     3  C    0.000004   0.001587  -0.000004  -0.000015  -0.001802  -0.000432
     4  H    0.000000  -0.000179   0.000001  -0.000210   0.000407   0.000007
     5  H    0.000000  -0.000048   0.000000   0.000054   0.000051  -0.000011
     6  H    0.000001   0.000162   0.000000   0.000163  -0.000130  -0.000001
     7  C   -0.000032   0.000601   0.000021  -0.004172   0.003668   0.000617
     8  H    0.000019   0.000626  -0.000013  -0.001701  -0.002118  -0.000701
     9  H   -0.000005   0.000147  -0.000001   0.000554  -0.000009   0.000053
    10  H    0.000001  -0.000462   0.000002  -0.000237   0.000537   0.000085
    11  C    0.001017   0.190478  -0.000712   0.268303  -0.149758   0.011961
    12  O    0.000140   0.027642  -0.000170  -0.007177  -0.030040   0.004322
    13  N    0.000837  -0.006727  -0.000055  -0.040135  -0.106952  -0.022050
    14  H    0.000601   0.009219  -0.000016  -0.011251  -0.008465  -0.005893
    15  H    0.000083  -0.014414   0.000031   0.012821   0.013417   0.000618
    16  Cu  -0.031028  -0.319118  -0.003156  -1.444495  -0.165818   0.157629
    17  H   -0.011362  -0.037236  -0.016132  -0.020477  -0.125118   0.000765
    18  H    0.000710  -0.044640  -0.029258  -0.001694   0.007955  -0.000824
    19  H    0.000128  -0.026615  -0.037794  -0.014463  -0.052100   0.000106
    20  C    0.033697   1.039978   0.450174  -0.161318  -0.039309   0.013344
    21  C   -0.070917  -4.058463  -0.125408   0.133355  -0.202602  -0.030939
    22  H    0.000381  -0.104730   0.002190  -0.002952  -0.031840   0.001612
    23  C   -0.007047  -0.487187   0.021979   0.148491   0.584325  -0.031187
    24  H    0.003119   0.073688   0.004032   0.005912  -0.019338   0.000530
    25  O    7.825896   0.181476   0.000457  -0.015814   0.139117  -0.070746
    26  C    0.181476  17.133835  -0.005859  -2.155401  -5.101081   0.052417
    27  H    0.000457  -0.005859   0.537581   0.021526   0.022202   0.000371
    28  N   -0.015814  -2.155401   0.021526   8.679502   1.034754   0.023505
    29  C    0.139117  -5.101081   0.022202   1.034754   9.583518   0.223134
    30  O   -0.070746   0.052417   0.000371   0.023505   0.223134   7.995128
    31  H    0.227950  -0.135620  -0.000120   0.009106   0.132605  -0.011504
    32  H   -0.002357   0.080796  -0.004054  -0.014668  -0.009799  -0.000875
    33  O    0.000065  -0.090047  -0.002111   0.127071   0.036816   0.000153
    34  O   -0.002535   0.000517   0.000076  -0.075943   0.080023  -0.008951
    35  Cl   0.002478   0.250788  -0.001120   0.236970  -0.048955  -0.017578
    36  H   -0.000023   0.014523   0.000079   0.019967  -0.026827   0.003372
    37  H   -0.000019  -0.005177   0.000265  -0.000996   0.005242  -0.000092
    38  H    0.000045   0.006415   0.000772  -0.024339  -0.004211   0.000632
    39  H   -0.000586   0.032185   0.000098   0.004092  -0.025875  -0.001089
    40  H   -0.000031   0.000836   0.000001   0.003469   0.001174   0.000630
    41  H   -0.000054  -0.000233  -0.000062   0.003667  -0.010317   0.000168
    42  O    0.000000  -0.002142   0.000006  -0.001167   0.000868   0.000042
    43  H    0.000001   0.000423  -0.000007   0.003638  -0.000865  -0.000002
    44  H   -0.009796   0.277406  -0.007597  -0.037039  -0.007389  -0.006089
    45  H   -0.006344   0.021091   0.005556   0.237780  -0.002095   0.001073
    46  H    0.001720   0.262478  -0.005650   0.094312  -0.205025  -0.000973
              31         32         33         34         35         36
     1  C   -0.000798   0.000066   0.028692   0.099583  -0.461485   0.030159
     2  C    0.000248  -0.000018   0.000526  -0.033827  -0.079427  -0.003138
     3  C    0.000012   0.000000  -0.000301  -0.003208   0.017227  -0.000875
     4  H    0.000004   0.000000   0.000014  -0.000158  -0.002575   0.000114
     5  H    0.000000   0.000000   0.000002  -0.000001   0.000071  -0.000035
     6  H    0.000001   0.000000  -0.000036  -0.000014   0.002214   0.000047
     7  C   -0.000080  -0.000003   0.000260   0.002404  -0.016254   0.001805
     8  H    0.000017   0.000002  -0.000069  -0.003304   0.002627  -0.002360
     9  H   -0.000006   0.000000   0.000283   0.001767   0.001239   0.000745
    10  H    0.000004   0.000000  -0.000013  -0.000323  -0.000916   0.000115
    11  C    0.000208   0.000090  -0.018074  -0.024365   0.639277  -0.015270
    12  O   -0.000010   0.000011   0.000250  -0.049450   0.018298   0.011519
    13  N   -0.001094   0.000015  -0.003830  -0.128642   0.100268   0.014917
    14  H   -0.000109   0.000001  -0.000099  -0.007583   0.062386   0.000805
    15  H    0.000135   0.000036  -0.000509   0.004018  -0.003034  -0.000154
    16  Cu   0.010901   0.003460  -0.047411   0.130436  -1.380833  -0.035529
    17  H    0.001005  -0.010116  -0.000169  -0.000758   0.001996  -0.000007
    18  H    0.000321   0.005710   0.002117   0.000514  -0.008565  -0.000177
    19  H   -0.000541   0.001332   0.006832  -0.001380   0.002269   0.000082
    20  C   -0.009857  -0.002982  -0.035542   0.000903  -0.025290  -0.000693
    21  C   -0.006594  -0.101532   0.012049  -0.010027   0.037888  -0.002106
    22  H    0.000219  -0.025561   0.000102  -0.000166   0.000118  -0.000062
    23  C    0.015556   0.401775   0.003867   0.001023   0.003399  -0.000563
    24  H   -0.007752  -0.021235   0.000092   0.000332   0.000665   0.000178
    25  O    0.227950  -0.002357   0.000065  -0.002535   0.002478  -0.000023
    26  C   -0.135620   0.080796  -0.090047   0.000517   0.250788   0.014523
    27  H   -0.000120  -0.004054  -0.002111   0.000076  -0.001120   0.000079
    28  N    0.009106  -0.014668   0.127071  -0.075943   0.236970   0.019967
    29  C    0.132605  -0.009799   0.036816   0.080023  -0.048955  -0.026827
    30  O   -0.011504  -0.000875   0.000153  -0.008951  -0.017578   0.003372
    31  H    0.410001   0.000513   0.000143  -0.000005  -0.000523  -0.000200
    32  H    0.000513   0.524656  -0.000084  -0.000014   0.000045  -0.000068
    33  O    0.000143  -0.000084   8.061545   0.006208   0.004572   0.001132
    34  O   -0.000005  -0.000014   0.006208   7.833061  -0.005266   0.286652
    35  Cl  -0.000523   0.000045   0.004572  -0.005266  18.280032   0.001279
    36  H   -0.000200  -0.000068   0.001132   0.286652   0.001279   0.387006
    37  H    0.000018   0.000037   0.291280   0.000752  -0.000633  -0.000423
    38  H   -0.000010  -0.000028   0.262004   0.000928  -0.001747  -0.002130
    39  H    0.000114  -0.000056  -0.001118   0.303204   0.002263  -0.027462
    40  H    0.000014  -0.000001   0.000099   0.002818  -0.003669   0.000208
    41  H   -0.000214   0.000012   0.000068   0.006130   0.032053  -0.001097
    42  O   -0.000001  -0.000001   0.001918  -0.001168  -0.005738   0.000408
    43  H   -0.000002  -0.000001   0.000959  -0.000126   0.003185   0.000225
    44  H    0.003504   0.001902   0.001763  -0.001172   0.003304   0.001671
    45  H    0.000438  -0.001574  -0.006724  -0.001619   0.032619   0.001939
    46  H   -0.001700   0.000983  -0.017362   0.006101   0.055373  -0.001852
              37         38         39         40         41         42
     1  C    0.003786  -0.081582  -0.014328  -0.139251   0.445714  -0.087594
     2  C    0.000400   0.002967   0.001127   0.570127   0.078451   0.032496
     3  C   -0.000142   0.001016   0.000721  -0.074932  -0.142230   0.032698
     4  H    0.000003   0.000038  -0.000018  -0.012334  -0.030722   0.003970
     5  H   -0.000003   0.000011  -0.000040  -0.013056   0.001054   0.001433
     6  H    0.000009  -0.000073   0.000047   0.009973   0.004837  -0.014261
     7  C    0.000334  -0.003493  -0.001470  -0.063193  -0.002576  -0.029351
     8  H   -0.000072  -0.000181  -0.000099  -0.013011   0.000159   0.001778
     9  H    0.000049  -0.000209   0.000050   0.009232   0.003568   0.001706
    10  H    0.000028   0.000041   0.000018  -0.003286  -0.007520   0.001589
    11  C   -0.004994   0.032999   0.011627  -0.021673  -0.189521   0.336553
    12  O   -0.002927   0.022903   0.002269   0.000090  -0.006579  -0.091852
    13  N   -0.000797   0.004163   0.002691  -0.050152  -0.032035  -0.016289
    14  H   -0.000014  -0.000586   0.000484  -0.008280  -0.018156  -0.000448
    15  H    0.000005   0.002434  -0.001213   0.002427   0.007963  -0.003340
    16  Cu   0.007759   0.033146  -0.000367   0.041024   0.066487   0.025792
    17  H   -0.000279   0.000261  -0.000026  -0.000016  -0.000048  -0.000007
    18  H    0.000374  -0.001838  -0.000036  -0.000017   0.001633  -0.000038
    19  H   -0.003285   0.001070  -0.000031  -0.000007  -0.000280   0.000002
    20  C    0.006553   0.006626   0.001131  -0.000060   0.000653   0.000154
    21  C   -0.003946  -0.001482   0.001872   0.000029  -0.001554  -0.000267
    22  H   -0.000077  -0.000035   0.000558   0.000005   0.000023  -0.000002
    23  C    0.001153  -0.002167  -0.001450  -0.000012   0.000017   0.000010
    24  H    0.000068  -0.000065   0.000065  -0.000003  -0.000043   0.000002
    25  O   -0.000019   0.000045  -0.000586  -0.000031  -0.000054   0.000000
    26  C   -0.005177   0.006415   0.032185   0.000836  -0.000233  -0.002142
    27  H    0.000265   0.000772   0.000098   0.000001  -0.000062   0.000006
    28  N   -0.000996  -0.024339   0.004092   0.003469   0.003667  -0.001167
    29  C    0.005242  -0.004211  -0.025875   0.001174  -0.010317   0.000868
    30  O   -0.000092   0.000632  -0.001089   0.000630   0.000168   0.000042
    31  H    0.000018  -0.000010   0.000114   0.000014  -0.000214  -0.000001
    32  H    0.000037  -0.000028  -0.000056  -0.000001   0.000012  -0.000001
    33  O    0.291280   0.262004  -0.001118   0.000099   0.000068   0.001918
    34  O    0.000752   0.000928   0.303204   0.002818   0.006130  -0.001168
    35  Cl  -0.000633  -0.001747   0.002263  -0.003669   0.032053  -0.005738
    36  H   -0.000423  -0.002130  -0.027462   0.000208  -0.001097   0.000408
    37  H    0.407733  -0.006114   0.000059   0.000020  -0.000058   0.000121
    38  H   -0.006114   0.411935   0.000538  -0.000016  -0.000890  -0.001164
    39  H    0.000059   0.000538   0.365562  -0.000058   0.000025  -0.000083
    40  H    0.000020  -0.000016  -0.000058   0.540642   0.006947   0.000615
    41  H   -0.000058  -0.000890   0.000025   0.006947   0.579081  -0.023413
    42  O    0.000121  -0.001164  -0.000083   0.000615  -0.023413   7.732617
    43  H    0.000646  -0.011360   0.000107  -0.000582   0.000495   0.260603
    44  H   -0.001418   0.000644  -0.004209  -0.000214  -0.000161  -0.000025
    45  H    0.000481   0.006027  -0.000056   0.000816  -0.019558   0.001057
    46  H   -0.001728  -0.013022   0.000886  -0.000123   0.004804  -0.002550
              43         44         45         46
     1  C   -0.031166   0.009247  -0.021557  -0.014997
     2  C    0.002431  -0.002876   0.003583   0.001175
     3  C   -0.000870   0.000152   0.000965   0.001103
     4  H    0.000608   0.000014   0.000689  -0.000150
     5  H   -0.000339   0.000009   0.000011   0.000066
     6  H   -0.000461  -0.000023  -0.000233   0.000086
     7  C    0.003259  -0.000173   0.001006  -0.004410
     8  H    0.001178   0.000867  -0.000885   0.001354
     9  H   -0.003582  -0.000024  -0.000038  -0.000062
    10  H   -0.000024  -0.000086   0.000142  -0.000435
    11  C    0.044705  -0.000131   0.006191   0.069654
    12  O   -0.009281   0.000675   0.003463  -0.003284
    13  N    0.009141   0.001908  -0.013924   0.009758
    14  H    0.000472   0.001165  -0.005963   0.002009
    15  H   -0.000849  -0.000789   0.004239  -0.001732
    16  Cu  -0.021927   0.041400   0.003388  -0.144725
    17  H    0.000014   0.019030  -0.004874   0.006709
    18  H   -0.000098   0.001716  -0.039826  -0.002851
    19  H    0.000030   0.007149   0.006456   0.006007
    20  C   -0.000307  -0.039779   0.010162  -0.043104
    21  C    0.000633   0.122911   0.073859   0.109571
    22  H    0.000000   0.008154  -0.000287   0.004210
    23  C   -0.000010  -0.091736  -0.043141   0.010543
    24  H    0.000004  -0.007962   0.003062  -0.000952
    25  O    0.000001  -0.009796  -0.006344   0.001720
    26  C    0.000423   0.277406   0.021091   0.262478
    27  H   -0.000007  -0.007597   0.005556  -0.005650
    28  N    0.003638  -0.037039   0.237780   0.094312
    29  C   -0.000865  -0.007389  -0.002095  -0.205025
    30  O   -0.000002  -0.006089   0.001073  -0.000973
    31  H   -0.000002   0.003504   0.000438  -0.001700
    32  H   -0.000001   0.001902  -0.001574   0.000983
    33  O    0.000959   0.001763  -0.006724  -0.017362
    34  O   -0.000126  -0.001172  -0.001619   0.006101
    35  Cl   0.003185   0.003304   0.032619   0.055373
    36  H    0.000225   0.001671   0.001939  -0.001852
    37  H    0.000646  -0.001418   0.000481  -0.001728
    38  H   -0.011360   0.000644   0.006027  -0.013022
    39  H    0.000107  -0.004209  -0.000056   0.000886
    40  H   -0.000582  -0.000214   0.000816  -0.000123
    41  H    0.000495  -0.000161  -0.019558   0.004804
    42  O    0.260603  -0.000025   0.001057  -0.002550
    43  H    0.378747   0.000104   0.000236   0.002616
    44  H    0.000104   0.426763   0.004934  -0.017599
    45  H    0.000236   0.004934   0.553414  -0.066178
    46  H    0.002616  -0.017599  -0.066178   0.485373
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.085946  -0.026096   0.028424   0.002643  -0.000096   0.000462
     2  C   -0.026096   0.017277  -0.003650  -0.002247   0.000852   0.000264
     3  C    0.028424  -0.003650  -0.006501   0.000738  -0.000640  -0.000300
     4  H    0.002643  -0.002247   0.000738   0.000304  -0.000161   0.000004
     5  H   -0.000096   0.000852  -0.000640  -0.000161   0.000253   0.000023
     6  H    0.000462   0.000264  -0.000300   0.000004   0.000023  -0.000026
     7  C   -0.017095  -0.001349   0.007194   0.000130   0.000079   0.000144
     8  H    0.006294  -0.001585  -0.001112   0.000021  -0.000034  -0.000017
     9  H    0.001083  -0.000916   0.000121   0.000033  -0.000025   0.000012
    10  H   -0.000758   0.000313   0.000259   0.000009  -0.000017  -0.000015
    11  C    0.129306   0.018988  -0.027619  -0.001034  -0.000183  -0.000669
    12  O   -0.004684  -0.002226   0.000931   0.000073   0.000003   0.000033
    13  N    0.026901   0.003034  -0.003209  -0.000032  -0.000121  -0.000094
    14  H    0.009367  -0.003154  -0.000080   0.000232  -0.000060   0.000000
    15  H   -0.007563   0.002171   0.000141  -0.000078   0.000022   0.000001
    16  Cu  -0.067382   0.008114   0.003165  -0.000612   0.000041   0.000055
    17  H    0.000039   0.000004  -0.000001   0.000000   0.000000   0.000000
    18  H   -0.000334  -0.000020   0.000009   0.000002   0.000000   0.000000
    19  H    0.000002   0.000006  -0.000001   0.000000   0.000000   0.000000
    20  C   -0.000669   0.000039   0.000006   0.000000   0.000000   0.000000
    21  C    0.001988  -0.000142  -0.000017   0.000001   0.000000   0.000000
    22  H    0.000014  -0.000001   0.000000   0.000000   0.000000   0.000000
    23  C   -0.000067  -0.000019   0.000002   0.000001   0.000000   0.000000
    24  H    0.000005  -0.000001   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000062  -0.000007   0.000001   0.000000   0.000000   0.000000
    26  C   -0.001727  -0.000531   0.000057   0.000008   0.000000   0.000003
    27  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    28  N    0.016262  -0.001734  -0.000138   0.000027  -0.000008   0.000001
    29  C   -0.000079  -0.000494   0.000062   0.000015  -0.000003   0.000001
    30  O   -0.000869  -0.000426   0.000075   0.000017  -0.000001   0.000001
    31  H    0.000017  -0.000011   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    33  O   -0.000110  -0.000117   0.000023   0.000004   0.000000   0.000001
    34  O   -0.010184  -0.000516   0.000505   0.000042  -0.000003   0.000009
    35  Cl   0.020197  -0.011018   0.001316   0.000638  -0.000064   0.000046
    36  H    0.000801  -0.000183   0.000032   0.000003   0.000000   0.000000
    37  H    0.000046  -0.000001  -0.000001   0.000000   0.000000   0.000000
    38  H   -0.000970   0.000063   0.000030   0.000001   0.000000   0.000000
    39  H    0.000754  -0.000157  -0.000001   0.000002  -0.000001   0.000000
    40  H   -0.002734   0.001503   0.000202  -0.000138   0.000072   0.000019
    41  H   -0.022896   0.005981   0.000770  -0.000689   0.000232   0.000052
    42  O   -0.002558  -0.000982   0.000729   0.000038   0.000015   0.000017
    43  H    0.001679   0.000638  -0.000519  -0.000034  -0.000006  -0.000026
    44  H    0.000303   0.000078  -0.000020  -0.000003   0.000000   0.000000
    45  H    0.001142   0.000593  -0.000154  -0.000037   0.000002  -0.000003
    46  H    0.003595  -0.000623  -0.000039   0.000015  -0.000004   0.000001
               7          8          9         10         11         12
     1  C   -0.017095   0.006294   0.001083  -0.000758   0.129306  -0.004684
     2  C   -0.001349  -0.001585  -0.000916   0.000313   0.018988  -0.002226
     3  C    0.007194  -0.001112   0.000121   0.000259  -0.027619   0.000931
     4  H    0.000130   0.000021   0.000033   0.000009  -0.001034   0.000073
     5  H    0.000079  -0.000034  -0.000025  -0.000017  -0.000183   0.000003
     6  H    0.000144  -0.000017   0.000012  -0.000015  -0.000669   0.000033
     7  C   -0.007736   0.002114   0.000292  -0.000444   0.021105  -0.000805
     8  H    0.002114  -0.000438   0.000026  -0.000010  -0.005748   0.000277
     9  H    0.000292   0.000026  -0.000086   0.000049  -0.000390  -0.000001
    10  H   -0.000444  -0.000010   0.000049  -0.000001   0.000417   0.000000
    11  C    0.021105  -0.005748  -0.000390   0.000417  -0.181325   0.010385
    12  O   -0.000805   0.000277  -0.000001   0.000000   0.010385   0.003720
    13  N    0.004786  -0.001652   0.000170   0.000045  -0.046214  -0.001258
    14  H    0.000915  -0.000067   0.000027   0.000011  -0.006696   0.000706
    15  H   -0.000746   0.000088  -0.000031   0.000020   0.004738  -0.000423
    16  Cu  -0.005767   0.000774  -0.000181   0.000072   0.068983  -0.014164
    17  H    0.000001   0.000000   0.000000   0.000000  -0.000056  -0.000009
    18  H   -0.000006   0.000005   0.000000   0.000000   0.000500   0.000178
    19  H    0.000000   0.000000   0.000000   0.000000  -0.000018  -0.000037
    20  C   -0.000018   0.000010   0.000001   0.000000   0.000963   0.000071
    21  C    0.000057  -0.000033  -0.000004   0.000001  -0.002514  -0.000380
    22  H    0.000001   0.000000   0.000000   0.000000  -0.000018   0.000004
    23  C    0.000000   0.000003   0.000000   0.000000   0.000075   0.000085
    24  H    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000001
    25  O    0.000001   0.000000   0.000000   0.000000   0.000009   0.000007
    26  C   -0.000117   0.000201   0.000003  -0.000013   0.003908   0.000235
    27  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000008
    28  N    0.000507  -0.000170  -0.000034   0.000019  -0.015188  -0.001263
    29  C   -0.000010  -0.000054  -0.000002   0.000011   0.000291   0.000988
    30  O   -0.000071   0.000056  -0.000001   0.000002   0.001338   0.000095
    31  H    0.000003  -0.000002   0.000000   0.000000  -0.000033   0.000011
    32  H    0.000000   0.000000   0.000000   0.000000   0.000008  -0.000001
    33  O   -0.000002   0.000007  -0.000002   0.000001   0.000524   0.000405
    34  O   -0.000886   0.000423  -0.000001   0.000021   0.010822   0.003998
    35  Cl   0.000679   0.000216   0.000001   0.000032  -0.007381   0.007881
    36  H    0.000014  -0.000022   0.000007  -0.000006  -0.000493  -0.000245
    37  H    0.000001   0.000001   0.000000   0.000000  -0.000016   0.000074
    38  H   -0.000056   0.000007   0.000002   0.000000   0.000970  -0.000228
    39  H    0.000063  -0.000017   0.000003  -0.000006  -0.000493  -0.000078
    40  H   -0.000796   0.000143  -0.000080   0.000017   0.002972  -0.000111
    41  H   -0.001968   0.000252  -0.000153  -0.000031   0.019570  -0.002158
    42  O   -0.000460   0.000043   0.000047   0.000017   0.004580  -0.000337
    43  H    0.000270  -0.000084  -0.000011   0.000007  -0.002989   0.000301
    44  H    0.000016  -0.000015   0.000003  -0.000002  -0.000454  -0.000173
    45  H    0.000041  -0.000054   0.000002  -0.000001  -0.002296  -0.001084
    46  H    0.000205  -0.000015  -0.000013   0.000006  -0.003716   0.000593
              13         14         15         16         17         18
     1  C    0.026901   0.009367  -0.007563  -0.067382   0.000039  -0.000334
     2  C    0.003034  -0.003154   0.002171   0.008114   0.000004  -0.000020
     3  C   -0.003209  -0.000080   0.000141   0.003165  -0.000001   0.000009
     4  H   -0.000032   0.000232  -0.000078  -0.000612   0.000000   0.000002
     5  H   -0.000121  -0.000060   0.000022   0.000041   0.000000   0.000000
     6  H   -0.000094   0.000000   0.000001   0.000055   0.000000   0.000000
     7  C    0.004786   0.000915  -0.000746  -0.005767   0.000001  -0.000006
     8  H   -0.001652  -0.000067   0.000088   0.000774   0.000000   0.000005
     9  H    0.000170   0.000027  -0.000031  -0.000181   0.000000   0.000000
    10  H    0.000045   0.000011   0.000020   0.000072   0.000000   0.000000
    11  C   -0.046214  -0.006696   0.004738   0.068983  -0.000056   0.000500
    12  O   -0.001258   0.000706  -0.000423  -0.014164  -0.000009   0.000178
    13  N    0.084718  -0.005274   0.001677   0.019304  -0.000055   0.000041
    14  H   -0.005274  -0.001700  -0.000127  -0.005706  -0.000015   0.000047
    15  H    0.001677  -0.000127  -0.001956   0.002278  -0.000003  -0.000023
    16  Cu   0.019304  -0.005706   0.002278   0.915592  -0.000624  -0.005300
    17  H   -0.000055  -0.000015  -0.000003  -0.000624  -0.000293  -0.000022
    18  H    0.000041   0.000047  -0.000023  -0.005300  -0.000022  -0.000237
    19  H   -0.000014  -0.000007  -0.000002  -0.000222  -0.000057  -0.000009
    20  C    0.000164   0.000013  -0.000046  -0.007501  -0.000026  -0.002259
    21  C   -0.000149  -0.000121   0.000169   0.029280   0.000010   0.001670
    22  H   -0.000008   0.000001   0.000000  -0.000055  -0.000013   0.000050
    23  C    0.000085   0.000064  -0.000013  -0.002331   0.000247   0.001139
    24  H    0.000004   0.000003  -0.000002  -0.000033   0.000005   0.000035
    25  O   -0.000035   0.000070  -0.000016  -0.003027  -0.000136   0.000069
    26  C    0.002072   0.000702  -0.001213  -0.041946  -0.000003  -0.001234
    27  H    0.000005   0.000003   0.000001   0.000302   0.000048   0.000355
    28  N   -0.001175  -0.000243   0.000707   0.051291   0.000573   0.003208
    29  C   -0.000547   0.000460   0.000437  -0.004622   0.000355   0.000849
    30  O   -0.000118   0.000995  -0.000346  -0.007107   0.000103   0.000067
    31  H   -0.000071   0.000005   0.000010  -0.000474  -0.000023   0.000030
    32  H    0.000002  -0.000001  -0.000001  -0.000182  -0.000012  -0.000183
    33  O    0.000117   0.000042  -0.000015  -0.001568   0.000006  -0.000023
    34  O   -0.000159   0.001621  -0.000690  -0.045382   0.000007   0.000097
    35  Cl  -0.019234   0.006517  -0.001819  -0.122373  -0.000020   0.001572
    36  H   -0.000481  -0.000019   0.000002   0.001141  -0.000003   0.000005
    37  H   -0.000014   0.000002  -0.000004  -0.000551  -0.000002   0.000030
    38  H    0.000057  -0.000003   0.000002  -0.000061  -0.000003  -0.000046
    39  H   -0.000454  -0.000082  -0.000005   0.002006  -0.000005   0.000004
    40  H    0.000280  -0.000216   0.000093  -0.000571   0.000001  -0.000003
    41  H    0.007497  -0.001165   0.000229   0.007792   0.000017  -0.000098
    42  O    0.000385   0.000105  -0.000041  -0.002478   0.000000   0.000006
    43  H   -0.000422  -0.000051   0.000058   0.001071  -0.000001   0.000009
    44  H   -0.000288  -0.000101   0.000033   0.000823  -0.000060  -0.000156
    45  H   -0.000302  -0.000616   0.000231   0.017609  -0.000113  -0.000414
    46  H   -0.000660   0.000140  -0.000054  -0.001476   0.000008   0.000873
              19         20         21         22         23         24
     1  C    0.000002  -0.000669   0.001988   0.000014  -0.000067   0.000005
     2  C    0.000006   0.000039  -0.000142  -0.000001  -0.000019  -0.000001
     3  C   -0.000001   0.000006  -0.000017   0.000000   0.000002   0.000000
     4  H    0.000000   0.000000   0.000001   0.000000   0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C    0.000000  -0.000018   0.000057   0.000001   0.000000   0.000000
     8  H    0.000000   0.000010  -0.000033   0.000000   0.000003   0.000000
     9  H    0.000000   0.000001  -0.000004   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    11  C   -0.000018   0.000963  -0.002514  -0.000018   0.000075  -0.000003
    12  O   -0.000037   0.000071  -0.000380   0.000004   0.000085   0.000001
    13  N   -0.000014   0.000164  -0.000149  -0.000008   0.000085   0.000004
    14  H   -0.000007   0.000013  -0.000121   0.000001   0.000064   0.000003
    15  H   -0.000002  -0.000046   0.000169   0.000000  -0.000013  -0.000002
    16  Cu  -0.000222  -0.007501   0.029280  -0.000055  -0.002331  -0.000033
    17  H   -0.000057  -0.000026   0.000010  -0.000013   0.000247   0.000005
    18  H   -0.000009  -0.002259   0.001670   0.000050   0.001139   0.000035
    19  H   -0.000151   0.000250   0.000060   0.000006  -0.000007  -0.000007
    20  C    0.000250  -0.007547   0.015165   0.000085   0.001169   0.000002
    21  C    0.000060   0.015165  -0.009436  -0.000657  -0.009833  -0.000418
    22  H    0.000006   0.000085  -0.000657  -0.000010   0.000243   0.000020
    23  C   -0.000007   0.001169  -0.009833   0.000243   0.003907   0.000257
    24  H   -0.000007   0.000002  -0.000418   0.000020   0.000257  -0.000019
    25  O   -0.000033  -0.000003  -0.000670   0.000019   0.000739   0.000028
    26  C   -0.000285  -0.009961   0.007857   0.000508   0.005057   0.000142
    27  H   -0.000007  -0.000250  -0.001445   0.000015   0.000470  -0.000002
    28  N    0.000313   0.007723  -0.025757  -0.000094   0.000447  -0.000002
    29  C    0.000207   0.001057  -0.000434  -0.000039  -0.000764   0.000012
    30  O    0.000013  -0.000044  -0.000102  -0.000003  -0.000210  -0.000024
    31  H   -0.000006   0.000030  -0.000187   0.000001   0.000106   0.000007
    32  H   -0.000014  -0.000678   0.002030  -0.000002  -0.000295  -0.000052
    33  O    0.000040  -0.000066   0.000148   0.000000  -0.000008   0.000000
    34  O   -0.000021  -0.000402   0.000594   0.000034   0.000406   0.000018
    35  Cl  -0.000082   0.000193  -0.003422   0.000028   0.000959   0.000029
    36  H   -0.000004  -0.000024  -0.000054   0.000001   0.000037  -0.000001
    37  H   -0.000021  -0.000028  -0.000009   0.000001   0.000023   0.000001
    38  H   -0.000015  -0.000100   0.000116   0.000003   0.000016   0.000000
    39  H   -0.000002  -0.000009  -0.000089  -0.000003   0.000031  -0.000001
    40  H    0.000001  -0.000001  -0.000001   0.000000  -0.000003   0.000000
    41  H    0.000016  -0.000018   0.000085  -0.000001  -0.000048  -0.000001
    42  O   -0.000002  -0.000007   0.000014   0.000000   0.000001   0.000000
    43  H   -0.000001   0.000010  -0.000021   0.000000   0.000002   0.000000
    44  H   -0.000030   0.000196   0.001249  -0.000033  -0.000564  -0.000001
    45  H   -0.000038   0.001401   0.001673  -0.000042  -0.001339  -0.000052
    46  H    0.000030   0.001602  -0.004772  -0.000018   0.000297   0.000028
              25         26         27         28         29         30
     1  C   -0.000062  -0.001727   0.000000   0.016262  -0.000079  -0.000869
     2  C   -0.000007  -0.000531  -0.000002  -0.001734  -0.000494  -0.000426
     3  C    0.000001   0.000057   0.000000  -0.000138   0.000062   0.000075
     4  H    0.000000   0.000008   0.000000   0.000027   0.000015   0.000017
     5  H    0.000000   0.000000   0.000000  -0.000008  -0.000003  -0.000001
     6  H    0.000000   0.000003   0.000000   0.000001   0.000001   0.000001
     7  C    0.000001  -0.000117   0.000000   0.000507  -0.000010  -0.000071
     8  H    0.000000   0.000201   0.000000  -0.000170  -0.000054   0.000056
     9  H    0.000000   0.000003   0.000000  -0.000034  -0.000002  -0.000001
    10  H    0.000000  -0.000013   0.000000   0.000019   0.000011   0.000002
    11  C    0.000009   0.003908   0.000001  -0.015188   0.000291   0.001338
    12  O    0.000007   0.000235   0.000008  -0.001263   0.000988   0.000095
    13  N   -0.000035   0.002072   0.000005  -0.001175  -0.000547  -0.000118
    14  H    0.000070   0.000702   0.000003  -0.000243   0.000460   0.000995
    15  H   -0.000016  -0.001213   0.000001   0.000707   0.000437  -0.000346
    16  Cu  -0.003027  -0.041946   0.000302   0.051291  -0.004622  -0.007107
    17  H   -0.000136  -0.000003   0.000048   0.000573   0.000355   0.000103
    18  H    0.000069  -0.001234   0.000355   0.003208   0.000849   0.000067
    19  H   -0.000033  -0.000285  -0.000007   0.000313   0.000207   0.000013
    20  C   -0.000003  -0.009961  -0.000250   0.007723   0.001057  -0.000044
    21  C   -0.000670   0.007857  -0.001445  -0.025757  -0.000434  -0.000102
    22  H    0.000019   0.000508   0.000015  -0.000094  -0.000039  -0.000003
    23  C    0.000739   0.005057   0.000470   0.000447  -0.000764  -0.000210
    24  H    0.000028   0.000142  -0.000002  -0.000002   0.000012  -0.000024
    25  O    0.000987  -0.002348   0.000038   0.000584   0.003432  -0.000162
    26  C   -0.002348   0.001789   0.000481   0.023679  -0.001440  -0.000946
    27  H    0.000038   0.000481   0.000430  -0.000030   0.000065  -0.000021
    28  N    0.000584   0.023679  -0.000030   0.056941  -0.012121  -0.004022
    29  C    0.003432  -0.001440   0.000065  -0.012121   0.000325   0.003657
    30  O   -0.000162  -0.000946  -0.000021  -0.004022   0.003657   0.002089
    31  H    0.000109  -0.000105   0.000011  -0.000022   0.000136   0.000210
    32  H   -0.000013  -0.001151  -0.000048   0.000151   0.000258   0.000013
    33  O    0.000002   0.000028  -0.000011  -0.000246   0.000030  -0.000002
    34  O    0.000380   0.000016   0.000017  -0.001991   0.003549   0.002475
    35  Cl   0.000629   0.010714   0.000035  -0.012460   0.004980   0.007167
    36  H    0.000011  -0.000154   0.000001  -0.000067   0.000175  -0.000004
    37  H    0.000000   0.000078   0.000004   0.000273   0.000003   0.000002
    38  H    0.000004  -0.000366   0.000012   0.000555   0.000129   0.000010
    39  H   -0.000018  -0.000291   0.000001   0.000043   0.000072  -0.000124
    40  H   -0.000002  -0.000031   0.000000  -0.000058  -0.000059  -0.000075
    41  H   -0.000027  -0.000540  -0.000006  -0.000149  -0.000449  -0.000721
    42  O    0.000000  -0.000024   0.000000   0.000207   0.000048   0.000001
    43  H    0.000000   0.000034   0.000000  -0.000183   0.000011   0.000010
    44  H   -0.000328   0.000389  -0.000023   0.000547  -0.000644   0.000215
    45  H   -0.000371  -0.001550  -0.000166  -0.002081  -0.001863  -0.000677
    46  H    0.000023   0.005550  -0.000044  -0.005510  -0.000746   0.000312
              31         32         33         34         35         36
     1  C    0.000017  -0.000007  -0.000110  -0.010184   0.020197   0.000801
     2  C   -0.000011   0.000000  -0.000117  -0.000516  -0.011018  -0.000183
     3  C    0.000000   0.000000   0.000023   0.000505   0.001316   0.000032
     4  H    0.000000   0.000000   0.000004   0.000042   0.000638   0.000003
     5  H    0.000000   0.000000   0.000000  -0.000003  -0.000064   0.000000
     6  H    0.000000   0.000000   0.000001   0.000009   0.000046   0.000000
     7  C    0.000003   0.000000  -0.000002  -0.000886   0.000679   0.000014
     8  H   -0.000002   0.000000   0.000007   0.000423   0.000216  -0.000022
     9  H    0.000000   0.000000  -0.000002  -0.000001   0.000001   0.000007
    10  H    0.000000   0.000000   0.000001   0.000021   0.000032  -0.000006
    11  C   -0.000033   0.000008   0.000524   0.010822  -0.007381  -0.000493
    12  O    0.000011  -0.000001   0.000405   0.003998   0.007881  -0.000245
    13  N   -0.000071   0.000002   0.000117  -0.000159  -0.019234  -0.000481
    14  H    0.000005  -0.000001   0.000042   0.001621   0.006517  -0.000019
    15  H    0.000010  -0.000001  -0.000015  -0.000690  -0.001819   0.000002
    16  Cu  -0.000474  -0.000182  -0.001568  -0.045382  -0.122373   0.001141
    17  H   -0.000023  -0.000012   0.000006   0.000007  -0.000020  -0.000003
    18  H    0.000030  -0.000183  -0.000023   0.000097   0.001572   0.000005
    19  H   -0.000006  -0.000014   0.000040  -0.000021  -0.000082  -0.000004
    20  C    0.000030  -0.000678  -0.000066  -0.000402   0.000193  -0.000024
    21  C   -0.000187   0.002030   0.000148   0.000594  -0.003422  -0.000054
    22  H    0.000001  -0.000002   0.000000   0.000034   0.000028   0.000001
    23  C    0.000106  -0.000295  -0.000008   0.000406   0.000959   0.000037
    24  H    0.000007  -0.000052   0.000000   0.000018   0.000029  -0.000001
    25  O    0.000109  -0.000013   0.000002   0.000380   0.000629   0.000011
    26  C   -0.000105  -0.001151   0.000028   0.000016   0.010714  -0.000154
    27  H    0.000011  -0.000048  -0.000011   0.000017   0.000035   0.000001
    28  N   -0.000022   0.000151  -0.000246  -0.001991  -0.012460  -0.000067
    29  C    0.000136   0.000258   0.000030   0.003549   0.004980   0.000175
    30  O    0.000210   0.000013  -0.000002   0.002475   0.007167  -0.000004
    31  H    0.000001  -0.000004   0.000002   0.000131   0.000173   0.000001
    32  H   -0.000004   0.000157   0.000002  -0.000010  -0.000002  -0.000001
    33  O    0.000002   0.000002  -0.000460   0.000070   0.000703   0.000010
    34  O    0.000131  -0.000010   0.000070   0.044610   0.007388  -0.000259
    35  Cl   0.000173  -0.000002   0.000703   0.007388   0.187850   0.000189
    36  H    0.000001  -0.000001   0.000010  -0.000259   0.000189  -0.000164
    37  H    0.000000   0.000000   0.000071   0.000013   0.000073   0.000003
    38  H    0.000001  -0.000004  -0.000049  -0.000015  -0.000053  -0.000019
    39  H   -0.000014  -0.000001   0.000013  -0.001186   0.000116   0.000113
    40  H    0.000000   0.000000  -0.000006  -0.000226  -0.000725   0.000008
    41  H   -0.000005   0.000001  -0.000139  -0.001680  -0.011630  -0.000002
    42  O    0.000000   0.000000   0.000070   0.000074   0.000754   0.000008
    43  H    0.000000   0.000000   0.000001   0.000094  -0.000149  -0.000008
    44  H   -0.000047   0.000029   0.000017  -0.000473  -0.000690   0.000014
    45  H   -0.000087   0.000103  -0.000117  -0.001090  -0.010376  -0.000017
    46  H   -0.000011   0.000058   0.000542   0.001314   0.002825   0.000008
              37         38         39         40         41         42
     1  C    0.000046  -0.000970   0.000754  -0.002734  -0.022896  -0.002558
     2  C   -0.000001   0.000063  -0.000157   0.001503   0.005981  -0.000982
     3  C   -0.000001   0.000030  -0.000001   0.000202   0.000770   0.000729
     4  H    0.000000   0.000001   0.000002  -0.000138  -0.000689   0.000038
     5  H    0.000000   0.000000  -0.000001   0.000072   0.000232   0.000015
     6  H    0.000000   0.000000   0.000000   0.000019   0.000052   0.000017
     7  C    0.000001  -0.000056   0.000063  -0.000796  -0.001968  -0.000460
     8  H    0.000001   0.000007  -0.000017   0.000143   0.000252   0.000043
     9  H    0.000000   0.000002   0.000003  -0.000080  -0.000153   0.000047
    10  H    0.000000   0.000000  -0.000006   0.000017  -0.000031   0.000017
    11  C   -0.000016   0.000970  -0.000493   0.002972   0.019570   0.004580
    12  O    0.000074  -0.000228  -0.000078  -0.000111  -0.002158  -0.000337
    13  N   -0.000014   0.000057  -0.000454   0.000280   0.007497   0.000385
    14  H    0.000002  -0.000003  -0.000082  -0.000216  -0.001165   0.000105
    15  H   -0.000004   0.000002  -0.000005   0.000093   0.000229  -0.000041
    16  Cu  -0.000551  -0.000061   0.002006  -0.000571   0.007792  -0.002478
    17  H   -0.000002  -0.000003  -0.000005   0.000001   0.000017   0.000000
    18  H    0.000030  -0.000046   0.000004  -0.000003  -0.000098   0.000006
    19  H   -0.000021  -0.000015  -0.000002   0.000001   0.000016  -0.000002
    20  C   -0.000028  -0.000100  -0.000009  -0.000001  -0.000018  -0.000007
    21  C   -0.000009   0.000116  -0.000089  -0.000001   0.000085   0.000014
    22  H    0.000001   0.000003  -0.000003   0.000000  -0.000001   0.000000
    23  C    0.000023   0.000016   0.000031  -0.000003  -0.000048   0.000001
    24  H    0.000001   0.000000  -0.000001   0.000000  -0.000001   0.000000
    25  O    0.000000   0.000004  -0.000018  -0.000002  -0.000027   0.000000
    26  C    0.000078  -0.000366  -0.000291  -0.000031  -0.000540  -0.000024
    27  H    0.000004   0.000012   0.000001   0.000000  -0.000006   0.000000
    28  N    0.000273   0.000555   0.000043  -0.000058  -0.000149   0.000207
    29  C    0.000003   0.000129   0.000072  -0.000059  -0.000449   0.000048
    30  O    0.000002   0.000010  -0.000124  -0.000075  -0.000721   0.000001
    31  H    0.000000   0.000001  -0.000014   0.000000  -0.000005   0.000000
    32  H    0.000000  -0.000004  -0.000001   0.000000   0.000001   0.000000
    33  O    0.000071  -0.000049   0.000013  -0.000006  -0.000139   0.000070
    34  O    0.000013  -0.000015  -0.001186  -0.000226  -0.001680   0.000074
    35  Cl   0.000073  -0.000053   0.000116  -0.000725  -0.011630   0.000754
    36  H    0.000003  -0.000019   0.000113   0.000008  -0.000002   0.000008
    37  H    0.000013  -0.000068   0.000002   0.000000  -0.000003   0.000006
    38  H   -0.000068   0.000120  -0.000017  -0.000001  -0.000004  -0.000060
    39  H    0.000002  -0.000017   0.000766   0.000012   0.000032   0.000008
    40  H    0.000000  -0.000001   0.000012   0.000132   0.000102  -0.000030
    41  H   -0.000003  -0.000004   0.000032   0.000102   0.001872  -0.000836
    42  O    0.000006  -0.000060   0.000008  -0.000030  -0.000836   0.000697
    43  H   -0.000004   0.000041  -0.000004   0.000032   0.000436  -0.000075
    44  H   -0.000019  -0.000003   0.000106   0.000014   0.000122  -0.000009
    45  H   -0.000080   0.000118   0.000010   0.000059   0.001145  -0.000063
    46  H    0.000100  -0.000049  -0.000018  -0.000022  -0.000231   0.000130
              43         44         45         46
     1  C    0.001679   0.000303   0.001142   0.003595
     2  C    0.000638   0.000078   0.000593  -0.000623
     3  C   -0.000519  -0.000020  -0.000154  -0.000039
     4  H   -0.000034  -0.000003  -0.000037   0.000015
     5  H   -0.000006   0.000000   0.000002  -0.000004
     6  H   -0.000026   0.000000  -0.000003   0.000001
     7  C    0.000270   0.000016   0.000041   0.000205
     8  H   -0.000084  -0.000015  -0.000054  -0.000015
     9  H   -0.000011   0.000003   0.000002  -0.000013
    10  H    0.000007  -0.000002  -0.000001   0.000006
    11  C   -0.002989  -0.000454  -0.002296  -0.003716
    12  O    0.000301  -0.000173  -0.001084   0.000593
    13  N   -0.000422  -0.000288  -0.000302  -0.000660
    14  H   -0.000051  -0.000101  -0.000616   0.000140
    15  H    0.000058   0.000033   0.000231  -0.000054
    16  Cu   0.001071   0.000823   0.017609  -0.001476
    17  H   -0.000001  -0.000060  -0.000113   0.000008
    18  H    0.000009  -0.000156  -0.000414   0.000873
    19  H   -0.000001  -0.000030  -0.000038   0.000030
    20  C    0.000010   0.000196   0.001401   0.001602
    21  C   -0.000021   0.001249   0.001673  -0.004772
    22  H    0.000000  -0.000033  -0.000042  -0.000018
    23  C    0.000002  -0.000564  -0.001339   0.000297
    24  H    0.000000  -0.000001  -0.000052   0.000028
    25  O    0.000000  -0.000328  -0.000371   0.000023
    26  C    0.000034   0.000389  -0.001550   0.005550
    27  H    0.000000  -0.000023  -0.000166  -0.000044
    28  N   -0.000183   0.000547  -0.002081  -0.005510
    29  C    0.000011  -0.000644  -0.001863  -0.000746
    30  O    0.000010   0.000215  -0.000677   0.000312
    31  H    0.000000  -0.000047  -0.000087  -0.000011
    32  H    0.000000   0.000029   0.000103   0.000058
    33  O    0.000001   0.000017  -0.000117   0.000542
    34  O    0.000094  -0.000473  -0.001090   0.001314
    35  Cl  -0.000149  -0.000690  -0.010376   0.002825
    36  H   -0.000008   0.000014  -0.000017   0.000008
    37  H   -0.000004  -0.000019  -0.000080   0.000100
    38  H    0.000041  -0.000003   0.000118  -0.000049
    39  H   -0.000004   0.000106   0.000010  -0.000018
    40  H    0.000032   0.000014   0.000059  -0.000022
    41  H    0.000436   0.000122   0.001145  -0.000231
    42  O   -0.000075  -0.000009  -0.000063   0.000130
    43  H   -0.000052  -0.000006  -0.000025  -0.000079
    44  H   -0.000006  -0.000024   0.000177  -0.000068
    45  H   -0.000025   0.000177  -0.000870  -0.001217
    46  H   -0.000079  -0.000068  -0.001217  -0.002689
 Mulliken charges and spin densities:
               1          2
     1  C   -0.912342  -0.001560
     2  C    0.458029   0.001713
     3  C   -0.757241   0.000790
     4  H    0.152300  -0.000064
     5  H    0.168638   0.000167
     6  H    0.171723   0.000000
     7  C   -0.619684   0.000282
     8  H    0.127444  -0.000170
     9  H    0.179161  -0.000045
    10  H    0.195863   0.000025
    11  C    0.216363  -0.005092
    12  O   -0.328813   0.001399
    13  N    0.173878   0.069306
    14  H    0.313363  -0.003453
    15  H    0.354936  -0.002109
    16  Cu  -0.103570   0.787998
    17  H    0.244430  -0.000131
    18  H    0.150350   0.000481
    19  H    0.171635  -0.000145
    20  C   -0.725490   0.000492
    21  C    0.473971   0.001499
    22  H    0.156765   0.000037
    23  C   -0.650428   0.000370
    24  H    0.154615  -0.000022
    25  O   -0.189047  -0.000117
    26  C   -0.912345  -0.002462
    27  H    0.171935   0.000250
    28  N    0.230969   0.079314
    29  C    0.422732  -0.002756
    30  O   -0.248053   0.002847
    31  H    0.363703  -0.000106
    32  H    0.173584   0.000152
    33  O   -0.627387  -0.000061
    34  O   -0.407444   0.013556
    35  Cl  -0.731293   0.062404
    36  H    0.342104   0.000355
    37  H    0.306022  -0.000001
    38  H    0.359129   0.000066
    39  H    0.347875   0.001080
    40  H    0.212778  -0.000224
    41  H    0.243313   0.000555
    42  O   -0.155537   0.000040
    43  H    0.367400  -0.000045
    44  H    0.299894   0.000093
    45  H    0.250198  -0.002888
    46  H    0.413573  -0.003818
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.669028  -0.001005
     2  C    0.670807   0.001489
     3  C   -0.264580   0.000892
     7  C   -0.117217   0.000092
    11  C    0.216363  -0.005092
    12  O   -0.328813   0.001399
    13  N    0.842177   0.063744
    16  Cu  -0.103570   0.787998
    20  C   -0.231570   0.001079
    21  C    0.718401   0.001368
    23  C   -0.165463   0.000537
    25  O    0.174656  -0.000223
    26  C   -0.612451  -0.002369
    28  N    0.894740   0.072608
    29  C    0.422732  -0.002756
    30  O   -0.248053   0.002847
    33  O    0.037764   0.000004
    34  O    0.282535   0.014991
    35  Cl  -0.731293   0.062404
    42  O    0.211863  -0.000005
 APT charges:
               1
     1  C    0.212189
     2  C    0.194432
     3  C    0.047069
     4  H   -0.024457
     5  H   -0.021919
     6  H    0.011155
     7  C    0.023060
     8  H   -0.026530
     9  H   -0.007904
    10  H   -0.007527
    11  C    1.577654
    12  O   -1.230472
    13  N   -0.695686
    14  H    0.254321
    15  H    0.235071
    16  Cu   1.890376
    17  H   -0.060930
    18  H   -0.022495
    19  H   -0.017146
    20  C    0.044928
    21  C    0.160452
    22  H   -0.022981
    23  C    0.045090
    24  H    0.016084
    25  O   -0.969609
    26  C    0.264058
    27  H   -0.015668
    28  N   -0.771799
    29  C    1.576746
    30  O   -1.195183
    31  H    0.413583
    32  H   -0.026631
    33  O   -0.821364
    34  O   -0.797245
    35  Cl  -0.949920
    36  H    0.396764
    37  H    0.347318
    38  H    0.468005
    39  H    0.387618
    40  H   -0.060281
    41  H    0.043026
    42  O   -0.948887
    43  H    0.416500
    44  H    0.026767
    45  H    0.255983
    46  H    0.386385
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.255215
     2  C    0.134150
     3  C    0.011848
     7  C   -0.018901
    11  C    1.577654
    12  O   -1.230472
    13  N   -0.206294
    16  Cu   1.890376
    20  C   -0.010382
    21  C    0.099522
    23  C    0.011562
    25  O   -0.556026
    26  C    0.290825
    28  N   -0.129430
    29  C    1.576746
    30  O   -1.195183
    33  O   -0.006042
    34  O   -0.012862
    35  Cl  -0.949920
    42  O   -0.532387
 Electronic spatial extent (au):  <R**2>=           8338.0623
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.8619    Y=             -0.5956    Z=            -12.7197  Tot=             12.8691
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -84.8539   YY=           -105.5648   ZZ=           -136.5746
   XY=             -4.6423   XZ=              4.6512   YZ=              0.6175
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.1439   YY=              3.4330   ZZ=            -27.5768
   XY=             -4.6423   XZ=              4.6512   YZ=              0.6175
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -14.0156  YYY=              1.8159  ZZZ=           -106.4576  XYY=             -4.7550
  XXY=            -22.7704  XXZ=            -11.7857  XZZ=              5.1693  YZZ=              4.9598
  YYZ=            -45.6454  XYZ=              1.8258
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7477.2732 YYYY=          -1185.4357 ZZZZ=          -1200.4089 XXXY=            -22.3694
 XXXZ=             92.5792 YYYX=           -284.3614 YYYZ=            -90.4510 ZZZX=             14.9304
 ZZZY=             30.3267 XXYY=          -1339.2497 XXZZ=          -1506.7295 YYZZ=           -408.0369
 XXYZ=              8.6818 YYXZ=            -31.7882 ZZXY=             -8.1011
 N-N= 2.603950531850D+03 E-N=-1.244384229413D+04  KE= 3.053156924793D+03
  Exact polarizability: 265.327   4.184 227.373  -7.796   0.480 220.015
 Approx polarizability: 220.481   1.985 203.004  -6.142  -1.644 198.312
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00206      -2.31609      -0.82644      -0.77256
     2  C(13)              0.00197       2.21013       0.78863       0.73722
     3  C(13)              0.00050       0.56277       0.20081       0.18772
     4  H(1)               0.00000       0.01819       0.00649       0.00607
     5  H(1)               0.00004       0.18791       0.06705       0.06268
     6  H(1)               0.00000      -0.01326      -0.00473      -0.00442
     7  C(13)             -0.00008      -0.08722      -0.03112      -0.02909
     8  H(1)              -0.00001      -0.03125      -0.01115      -0.01042
     9  H(1)               0.00000      -0.00906      -0.00323      -0.00302
    10  H(1)               0.00000       0.02173       0.00775       0.00725
    11  C(13)              0.00018       0.20028       0.07146       0.06681
    12  O(17)              0.00231      -1.40017      -0.49961      -0.46705
    13  N(14)              0.06806      21.98998       7.84657       7.33507
    14  H(1)              -0.00137      -6.11463      -2.18185      -2.03962
    15  H(1)              -0.00105      -4.68334      -1.67113      -1.56219
    16  Cu(63)            -0.17852    -211.74004     -75.55411     -70.62887
    17  H(1)              -0.00002      -0.09983      -0.03562      -0.03330
    18  H(1)               0.00005       0.20208       0.07211       0.06741
    19  H(1)               0.00000      -0.01658      -0.00592      -0.00553
    20  C(13)              0.00058       0.64875       0.23149       0.21640
    21  C(13)              0.00217       2.43397       0.86850       0.81188
    22  H(1)               0.00000       0.00169       0.00060       0.00056
    23  C(13)              0.00020       0.22820       0.08143       0.07612
    24  H(1)               0.00000      -0.00411      -0.00147      -0.00137
    25  O(17)             -0.00033       0.19736       0.07042       0.06583
    26  C(13)             -0.00217      -2.43515      -0.86892      -0.81228
    27  H(1)               0.00004       0.18037       0.06436       0.06017
    28  N(14)              0.06824      22.04846       7.86744       7.35457
    29  C(13)              0.00025       0.28458       0.10154       0.09492
    30  O(17)              0.00199      -1.20598      -0.43032      -0.40227
    31  H(1)               0.00002       0.07042       0.02513       0.02349
    32  H(1)               0.00010       0.42481       0.15158       0.14170
    33  O(17)             -0.00040       0.23963       0.08551       0.07993
    34  O(17)              0.06048     -36.66258     -13.08212     -12.22932
    35  Cl(35)             0.05309      23.27600       8.30546       7.76404
    36  H(1)               0.00006       0.26084       0.09307       0.08701
    37  H(1)              -0.00001      -0.02718      -0.00970      -0.00906
    38  H(1)               0.00001       0.03144       0.01122       0.01049
    39  H(1)               0.00038       1.68613       0.60165       0.56243
    40  H(1)               0.00010       0.46035       0.16426       0.15356
    41  H(1)               0.00004       0.17957       0.06408       0.05990
    42  O(17)             -0.00035       0.21109       0.07532       0.07041
    43  H(1)               0.00001       0.03682       0.01314       0.01228
    44  H(1)               0.00006       0.27121       0.09678       0.09047
    45  H(1)              -0.00148      -6.62315      -2.36331      -2.20925
    46  H(1)              -0.00115      -5.12053      -1.82713      -1.70802
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010645     -0.004688     -0.005957
     2   Atom        0.005474     -0.002846     -0.002628
     3   Atom        0.002352     -0.001247     -0.001105
     4   Atom        0.001550     -0.000930     -0.000620
     5   Atom        0.001192     -0.000596     -0.000595
     6   Atom        0.001412     -0.000594     -0.000818
     7   Atom        0.001837     -0.001389     -0.000448
     8   Atom        0.001437     -0.001808      0.000371
     9   Atom        0.001400     -0.000970     -0.000430
    10   Atom        0.001062     -0.000786     -0.000276
    11   Atom        0.005106      0.000695     -0.005800
    12   Atom        0.004061      0.009184     -0.013245
    13   Atom        0.106215     -0.033075     -0.073140
    14   Atom        0.002077      0.006403     -0.008480
    15   Atom        0.003256     -0.006974      0.003718
    16   Atom        1.962464     -2.042751      0.080288
    17   Atom        0.002867     -0.001618     -0.001249
    18   Atom        0.001417     -0.000124     -0.001293
    19   Atom        0.001123      0.000142     -0.001265
    20   Atom        0.002187     -0.000655     -0.001532
    21   Atom        0.006719     -0.003321     -0.003398
    22   Atom        0.001234     -0.000813     -0.000421
    23   Atom        0.002025     -0.001190     -0.000835
    24   Atom        0.001455     -0.000771     -0.000685
    25   Atom        0.002627     -0.000491     -0.002136
    26   Atom        0.010572     -0.004956     -0.005616
    27   Atom        0.001070     -0.000311     -0.000759
    28   Atom        0.094378     -0.014058     -0.080319
    29   Atom        0.006311     -0.000049     -0.006263
    30   Atom        0.008751      0.005890     -0.014640
    31   Atom        0.001069      0.000368     -0.001437
    32   Atom        0.001134     -0.000599     -0.000536
    33   Atom       -0.002227      0.004345     -0.002118
    34   Atom       -0.047103     -0.052934      0.100037
    35   Atom       -0.218187     -0.229427      0.447614
    36   Atom       -0.006428     -0.004666      0.011094
    37   Atom       -0.001343      0.002436     -0.001093
    38   Atom       -0.003189      0.006049     -0.002860
    39   Atom       -0.007780     -0.002660      0.010439
    40   Atom        0.002911     -0.000937     -0.001975
    41   Atom        0.006120     -0.004113     -0.002008
    42   Atom        0.001915     -0.000242     -0.001673
    43   Atom        0.000647      0.000819     -0.001466
    44   Atom        0.004688     -0.004194     -0.000494
    45   Atom        0.003885     -0.009172      0.005287
    46   Atom       -0.000534      0.012576     -0.012042
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002165     -0.000738      0.000222
     2   Atom       -0.000145      0.002092     -0.000158
     3   Atom       -0.000438     -0.000539      0.000129
     4   Atom        0.000028     -0.000599      0.000003
     5   Atom        0.000112      0.000074      0.000040
     6   Atom       -0.000533     -0.000042      0.000023
     7   Atom       -0.000031      0.001579     -0.000030
     8   Atom        0.000370      0.002563      0.000185
     9   Atom       -0.000634      0.001309     -0.000384
    10   Atom        0.000167      0.000922      0.000078
    11   Atom       -0.005951      0.000196     -0.001683
    12   Atom       -0.020784      0.002777     -0.003372
    13   Atom        0.093473      0.033721      0.016636
    14   Atom        0.013655     -0.001816     -0.007685
    15   Atom        0.010224      0.008869      0.008854
    16   Atom        2.992260      0.210074      0.323190
    17   Atom        0.000000      0.000980     -0.000172
    18   Atom        0.002346      0.001053      0.000954
    19   Atom        0.001950     -0.000454     -0.000398
    20   Atom        0.002015      0.000035      0.000096
    21   Atom        0.001229      0.001172      0.000188
    22   Atom        0.000430     -0.000886     -0.000194
    23   Atom        0.000212     -0.000995     -0.000046
    24   Atom       -0.000309     -0.000643      0.000142
    25   Atom       -0.001750     -0.001397      0.000228
    26   Atom       -0.000650     -0.003418      0.000378
    27   Atom        0.000941      0.000211      0.000127
    28   Atom        0.113930      0.026488      0.016647
    29   Atom       -0.005187     -0.002192      0.000284
    30   Atom       -0.022396     -0.003095      0.003104
    31   Atom       -0.002147     -0.000393      0.000356
    32   Atom        0.000210     -0.000199      0.000004
    33   Atom        0.001555     -0.000103     -0.001371
    34   Atom        0.003830     -0.026399     -0.014089
    35   Atom        0.000181     -0.090428     -0.006255
    36   Atom       -0.002789      0.003005     -0.006454
    37   Atom        0.000726     -0.000203     -0.001306
    38   Atom       -0.000679      0.000196     -0.002172
    39   Atom       -0.001339     -0.002989      0.006354
    40   Atom        0.001763      0.000493      0.000226
    41   Atom       -0.000439     -0.003954      0.000648
    42   Atom       -0.002285     -0.000716     -0.000196
    43   Atom       -0.002166      0.000116     -0.000104
    44   Atom        0.001554     -0.005433     -0.000351
    45   Atom        0.010418      0.011786      0.006015
    46   Atom        0.010935      0.000735     -0.004877
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0060    -0.806    -0.288    -0.269  0.0284 -0.1203  0.9923
     1 C(13)  Bbb    -0.0050    -0.667    -0.238    -0.223  0.1417  0.9832  0.1151
              Bcc     0.0110     1.473     0.526     0.491  0.9895 -0.1374 -0.0449
 
              Baa    -0.0032    -0.427    -0.152    -0.142 -0.2157  0.3393  0.9156
     2 C(13)  Bbb    -0.0028    -0.377    -0.134    -0.126  0.0987  0.9405 -0.3252
              Bcc     0.0060     0.803     0.287     0.268  0.9715 -0.0202  0.2363
 
              Baa    -0.0013    -0.178    -0.064    -0.059  0.0485  0.9111 -0.4094
     3 C(13)  Bbb    -0.0012    -0.156    -0.056    -0.052  0.1871  0.3943  0.8997
              Bcc     0.0025     0.334     0.119     0.111  0.9811 -0.1202 -0.1514
 
              Baa    -0.0009    -0.497    -0.177    -0.166 -0.0245  0.9982 -0.0555
     4 H(1)   Bbb    -0.0008    -0.413    -0.147    -0.138  0.2486  0.0599  0.9668
              Bcc     0.0017     0.909     0.324     0.303  0.9683  0.0099 -0.2496
 
              Baa    -0.0006    -0.340    -0.121    -0.113 -0.0169  0.7308 -0.6824
     5 H(1)   Bbb    -0.0006    -0.302    -0.108    -0.101 -0.0739  0.6797  0.7297
              Bcc     0.0012     0.641     0.229     0.214  0.9971  0.0628  0.0425
 
              Baa    -0.0008    -0.438    -0.156    -0.146 -0.0131 -0.1334  0.9910
     6 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129  0.2423  0.9611  0.1326
              Bcc     0.0015     0.825     0.294     0.275  0.9701 -0.2418 -0.0197
 
              Baa    -0.0014    -0.187    -0.067    -0.062 -0.0312  0.9960  0.0835
     7 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056 -0.4540 -0.0885  0.8866
              Bcc     0.0026     0.355     0.127     0.118  0.8905 -0.0103  0.4549
 
              Baa    -0.0019    -1.006    -0.359    -0.336 -0.3436  0.8837  0.3177
     8 H(1)   Bbb    -0.0017    -0.889    -0.317    -0.297 -0.5313 -0.4619  0.7102
              Bcc     0.0036     1.895     0.676     0.632  0.7744  0.0752  0.6282
 
              Baa    -0.0012    -0.626    -0.224    -0.209 -0.1195  0.7808  0.6133
     9 H(1)   Bbb    -0.0011    -0.575    -0.205    -0.192 -0.4911 -0.5833  0.6470
              Bcc     0.0023     1.202     0.429     0.401  0.8629 -0.2239  0.4531
 
              Baa    -0.0008    -0.427    -0.152    -0.143 -0.1214  0.9904  0.0662
    10 H(1)   Bbb    -0.0007    -0.398    -0.142    -0.133 -0.4431 -0.1137  0.8892
              Bcc     0.0015     0.825     0.294     0.275  0.8882  0.0786  0.4527
 
              Baa    -0.0064    -0.862    -0.308    -0.287  0.1697  0.3590  0.9178
    11 C(13)  Bbb    -0.0029    -0.390    -0.139    -0.130  0.5551  0.7347 -0.3900
              Bcc     0.0093     1.252     0.447     0.418  0.8143 -0.5756  0.0746
 
              Baa    -0.0144     1.039     0.371     0.346  0.7136  0.6626  0.2275
    12 O(17)  Bbb    -0.0137     0.989     0.353     0.330 -0.2392 -0.0747  0.9681
              Bcc     0.0280    -2.028    -0.724    -0.676 -0.6585  0.7452 -0.1052
 
              Baa    -0.0801    -3.088    -1.102    -1.030 -0.4706  0.8347  0.2862
    13 N(14)  Bbb    -0.0791    -3.053    -1.089    -1.018 -0.0066 -0.3277  0.9448
              Bcc     0.1592     6.141     2.191     2.048  0.8823  0.4427  0.1597
 
              Baa    -0.0134    -7.167    -2.557    -2.391 -0.4093  0.5606  0.7198
    14 H(1)   Bbb    -0.0064    -3.416    -1.219    -1.140  0.6815 -0.3367  0.6498
              Bcc     0.0198    10.583     3.776     3.530  0.6067  0.7565 -0.2442
 
              Baa    -0.0140    -7.476    -2.668    -2.494 -0.3994  0.8843 -0.2418
    15 H(1)   Bbb    -0.0053    -2.815    -1.004    -0.939 -0.6606 -0.0947  0.7447
              Bcc     0.0193    10.291     3.672     3.433  0.6357  0.4572  0.6220
 
              Baa    -3.6500  -516.778  -184.399  -172.379 -0.4684  0.8821 -0.0500
    16 Cu(63) Bbb     0.0571     8.089     2.886     2.698 -0.1081 -0.0010  0.9941
              Bcc     3.5929   508.689   181.513   169.680  0.8769  0.4711  0.0958
 
              Baa    -0.0017    -0.922    -0.329    -0.308 -0.1141  0.8371  0.5351
    17 H(1)   Bbb    -0.0014    -0.726    -0.259    -0.242 -0.1890 -0.5470  0.8155
              Bcc     0.0031     1.648     0.588     0.550  0.9753 -0.0080  0.2206
 
              Baa    -0.0019    -1.027    -0.367    -0.343 -0.3617  0.7584 -0.5422
    18 H(1)   Bbb    -0.0016    -0.856    -0.306    -0.286 -0.5221  0.3170  0.7918
              Bcc     0.0035     1.883     0.672     0.628  0.7724  0.5694  0.2813
 
              Baa    -0.0014    -0.749    -0.267    -0.250 -0.4314  0.6931  0.5776
    19 H(1)   Bbb    -0.0013    -0.710    -0.253    -0.237  0.4550 -0.3857  0.8026
              Bcc     0.0027     1.459     0.521     0.487  0.7790  0.6090 -0.1490
 
              Baa    -0.0017    -0.231    -0.083    -0.077 -0.4280  0.8370 -0.3409
    20 C(13)  Bbb    -0.0015    -0.202    -0.072    -0.067 -0.1701  0.2958  0.9400
              Bcc     0.0032     0.434     0.155     0.145  0.8876  0.4603  0.0158
 
              Baa    -0.0036    -0.477    -0.170    -0.159 -0.0446 -0.4684  0.8824
    21 C(13)  Bbb    -0.0034    -0.462    -0.165    -0.154 -0.1585  0.8754  0.4567
              Bcc     0.0070     0.940     0.335     0.313  0.9863  0.1195  0.1133
 
              Baa    -0.0009    -0.481    -0.172    -0.161 -0.1405  0.9805  0.1374
    22 H(1)   Bbb    -0.0008    -0.430    -0.153    -0.143  0.4098 -0.0687  0.9096
              Bcc     0.0017     0.911     0.325     0.304  0.9013  0.1841 -0.3922
 
              Baa    -0.0012    -0.162    -0.058    -0.054 -0.1439  0.9534 -0.2650
    23 C(13)  Bbb    -0.0011    -0.153    -0.055    -0.051  0.2683  0.2954  0.9169
              Bcc     0.0024     0.315     0.113     0.105  0.9525  0.0608 -0.2983
 
              Baa    -0.0009    -0.479    -0.171    -0.160  0.1529 -0.5469  0.8231
    24 H(1)   Bbb    -0.0008    -0.417    -0.149    -0.139  0.2582  0.8261  0.5009
              Bcc     0.0017     0.896     0.320     0.299  0.9539 -0.1359 -0.2675
 
              Baa    -0.0026     0.185     0.066     0.062  0.3058  0.1555  0.9393
    25 O(17)  Bbb    -0.0012     0.085     0.030     0.028  0.3245  0.9105 -0.2564
              Bcc     0.0037    -0.270    -0.096    -0.090  0.8951 -0.3832 -0.2280
 
              Baa    -0.0064    -0.852    -0.304    -0.284  0.1885 -0.1739  0.9665
    26 C(13)  Bbb    -0.0049    -0.664    -0.237    -0.221  0.0769  0.9838  0.1620
              Bcc     0.0113     1.516     0.541     0.506  0.9791 -0.0438 -0.1989
 
              Baa    -0.0008    -0.429    -0.153    -0.143 -0.2727  0.6924 -0.6680
    27 H(1)   Bbb    -0.0008    -0.410    -0.146    -0.137 -0.3732  0.5638  0.7367
              Bcc     0.0016     0.839     0.299     0.280  0.8868  0.4502  0.1047
 
              Baa    -0.0860    -3.317    -1.184    -1.107 -0.5376  0.8424  0.0380
    28 N(14)  Bbb    -0.0842    -3.248    -1.159    -1.084 -0.0842 -0.0985  0.9916
              Bcc     0.1702     6.566     2.343     2.190  0.8390  0.5298  0.1239
 
              Baa    -0.0067    -0.900    -0.321    -0.300  0.2128  0.1245  0.9691
    29 C(13)  Bbb    -0.0028    -0.373    -0.133    -0.124  0.4461  0.8701 -0.2097
              Bcc     0.0095     1.273     0.454     0.425  0.8693 -0.4769 -0.1296
 
              Baa    -0.0152     1.103     0.394     0.368 -0.4801 -0.6025  0.6376
    30 O(17)  Bbb    -0.0149     1.082     0.386     0.361  0.4929  0.4159  0.7642
              Bcc     0.0302    -2.185    -0.779    -0.729  0.7256 -0.6812 -0.0973
 
              Baa    -0.0015    -0.804    -0.287    -0.268 -0.1150 -0.3107  0.9435
    31 H(1)   Bbb    -0.0015    -0.775    -0.276    -0.258  0.6441  0.6997  0.3090
              Bcc     0.0030     1.578     0.563     0.526  0.7562 -0.6433 -0.1197
 
              Baa    -0.0006    -0.338    -0.121    -0.113 -0.1488  0.9279 -0.3418
    32 H(1)   Bbb    -0.0005    -0.293    -0.104    -0.098  0.0662  0.3543  0.9328
              Bcc     0.0012     0.631     0.225     0.210  0.9866  0.1161 -0.1142
 
              Baa    -0.0027     0.195     0.070     0.065  0.8094 -0.2793 -0.5166
    33 O(17)  Bbb    -0.0023     0.163     0.058     0.055  0.5483  0.0442  0.8351
              Bcc     0.0050    -0.359    -0.128    -0.120  0.2104  0.9592 -0.1889
 
              Baa    -0.0548     3.969     1.416     1.324 -0.4032  0.9150  0.0145
    34 O(17)  Bbb    -0.0511     3.699     1.320     1.234  0.8989  0.3930  0.1936
              Bcc     0.1060    -7.667    -2.736    -2.557 -0.1715 -0.0911  0.9810
 
              Baa    -0.2306   -12.070    -4.307    -4.026  0.8604  0.4954  0.1193
    35 Cl(35) Bbb    -0.2291   -11.991    -4.279    -4.000 -0.4921  0.8686 -0.0577
              Bcc     0.4597    24.061     8.586     8.026 -0.1322 -0.0090  0.9912
 
              Baa    -0.0086    -4.609    -1.645    -1.537  0.7127  0.6915  0.1177
    36 H(1)   Bbb    -0.0055    -2.912    -1.039    -0.971  0.6775 -0.6352 -0.3707
              Bcc     0.0141     7.521     2.684     2.509  0.1816 -0.3439  0.9213
 
              Baa    -0.0015    -0.822    -0.293    -0.274 -0.4419  0.3516  0.8252
    37 H(1)   Bbb    -0.0015    -0.777    -0.277    -0.259  0.8806 -0.0052  0.4738
              Bcc     0.0030     1.599     0.571     0.533  0.1709  0.9361 -0.3074
 
              Baa    -0.0034    -1.799    -0.642    -0.600 -0.2756  0.1970  0.9409
    38 H(1)   Bbb    -0.0032    -1.723    -0.615    -0.575  0.9586  0.1295  0.2537
              Bcc     0.0066     3.522     1.257     1.175 -0.0719  0.9718 -0.2246
 
              Baa    -0.0083    -4.422    -1.578    -1.475  0.9877  0.0926  0.1262
    39 H(1)   Bbb    -0.0052    -2.791    -0.996    -0.931 -0.0378  0.9235 -0.3817
              Bcc     0.0135     7.213     2.574     2.406 -0.1519  0.3722  0.9156
 
              Baa    -0.0020    -1.083    -0.386    -0.361 -0.0607 -0.1072  0.9924
    40 H(1)   Bbb    -0.0016    -0.864    -0.308    -0.288 -0.3688  0.9263  0.0775
              Bcc     0.0036     1.947     0.695     0.649  0.9275  0.3613  0.0958
 
              Baa    -0.0044    -2.343    -0.836    -0.782 -0.1403  0.8716 -0.4696
    41 H(1)   Bbb    -0.0034    -1.799    -0.642    -0.600  0.3550  0.4871  0.7980
              Bcc     0.0078     4.142     1.478     1.382  0.9243 -0.0548 -0.3777
 
              Baa    -0.0023     0.163     0.058     0.054  0.4267  0.5546  0.7144
    42 O(17)  Bbb    -0.0012     0.084     0.030     0.028 -0.3193 -0.6467  0.6927
              Bcc     0.0034    -0.247    -0.088    -0.082  0.8461 -0.5237 -0.0989
 
              Baa    -0.0015    -0.787    -0.281    -0.262 -0.2262 -0.1702  0.9591
    43 H(1)   Bbb    -0.0014    -0.764    -0.273    -0.255  0.6850  0.6722  0.2808
              Bcc     0.0029     1.551     0.553     0.517 -0.6925  0.7205 -0.0355
 
              Baa    -0.0047    -2.520    -0.899    -0.841 -0.3759  0.8291 -0.4140
    44 H(1)   Bbb    -0.0036    -1.907    -0.680    -0.636  0.3861  0.5462  0.7434
              Bcc     0.0083     4.427     1.580     1.477  0.8424  0.1196 -0.5254
 
              Baa    -0.0150    -7.978    -2.847    -2.661 -0.4998  0.8655  0.0338
    45 H(1)   Bbb    -0.0059    -3.159    -1.127    -1.054 -0.5478 -0.3461  0.7617
              Bcc     0.0209    11.138     3.974     3.715  0.6709  0.3622  0.6471
 
              Baa    -0.0138    -7.369    -2.630    -2.458 -0.2878  0.2881  0.9133
    46 H(1)   Bbb    -0.0054    -2.905    -1.037    -0.969  0.8309 -0.3992  0.3877
              Bcc     0.0193    10.275     3.666     3.427  0.4763  0.8704 -0.1245
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jun 11 17:38:59 2021, MaxMem=  4294967296 cpu:        25.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Fri Jun 11 17:39:24 2021, MaxMem=  4294967296 cpu:       398.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jun 11 17:39:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jun 11 17:53:10 2021, MaxMem=  4294967296 cpu:     13192.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-7.32543275D-01-2.34312989D-01-5.00433001D+00
 Polarizability= 2.65326738D+02 4.18419224D+00 2.27373043D+02
                -7.79598478D+00 4.79957039D-01 2.20015130D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000021768   -0.000066947    0.000015506
      2        6          -0.000000325   -0.000006819   -0.000019867
      3        6          -0.000001130    0.000000774   -0.000002810
      4        1           0.000002057   -0.000005235   -0.000003773
      5        1          -0.000002166   -0.000005224   -0.000002992
      6        1          -0.000000569   -0.000004014   -0.000002860
      7        6          -0.000007209   -0.000018325   -0.000006307
      8        1          -0.000030119    0.000001972    0.000028907
      9        1          -0.000005635    0.000000794   -0.000001358
     10        1          -0.000000195   -0.000000447   -0.000002933
     11        6          -0.000046353   -0.000138139    0.000078761
     12        8           0.000266908    0.000137947    0.000029868
     13        7          -0.000357793    0.000456083   -0.001077400
     14        1          -0.000019697    0.000001806   -0.000048308
     15        1           0.000181085    0.000032226   -0.000020877
     16       29           0.000994940   -0.000351746    0.001977102
     17        1           0.000004366    0.000017719    0.000010257
     18        1           0.000003806   -0.000009769   -0.000000060
     19        1          -0.000003469   -0.000006615    0.000009521
     20        6           0.000001147    0.000005147    0.000004064
     21        6          -0.000011932   -0.000010057   -0.000007185
     22        1          -0.000001838    0.000001994   -0.000002608
     23        6          -0.000007518   -0.000003698    0.000005182
     24        1          -0.000001946   -0.000002235    0.000002563
     25        8           0.000006369   -0.000017658   -0.000021555
     26        6           0.000069147   -0.000081187    0.000028571
     27        1          -0.000000114    0.000002973    0.000000081
     28        7          -0.000408159    0.000453557   -0.001033373
     29        6          -0.000044041   -0.000001996    0.000101726
     30        8           0.000055000    0.000024884   -0.000027338
     31        1          -0.000004216   -0.000011599   -0.000004271
     32        1           0.000000525    0.000001147    0.000005183
     33        8          -0.000044656    0.000009026   -0.000015913
     34        8          -0.000166443   -0.000179868   -0.000774884
     35       17          -0.000231909   -0.000226367    0.000134491
     36        1           0.000200533   -0.000614732    0.000375593
     37        1           0.000037241    0.000005973   -0.000011834
     38        1          -0.000038874   -0.000027631    0.000013406
     39        1          -0.000351988    0.000557012    0.000340185
     40        1          -0.000008525    0.000011673    0.000007055
     41        1           0.000001956   -0.000002657   -0.000026883
     42        8          -0.000022280   -0.000007667   -0.000015081
     43        1           0.000023536    0.000002761   -0.000017110
     44        1          -0.000025198   -0.000016990   -0.000040592
     45        1          -0.000029207    0.000091279    0.000023176
     46        1           0.000003117    0.000000874   -0.000003027
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001977102 RMS     0.000270106
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jun 11 17:53:10 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001426456 RMS     0.000190313
 Search for a local minimum.
 Step number   1 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19031D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00024   0.00082   0.00122   0.00140   0.00179
     Eigenvalues ---    0.00186   0.00206   0.00219   0.00229   0.00288
     Eigenvalues ---    0.00309   0.00312   0.00343   0.00432   0.00481
     Eigenvalues ---    0.00654   0.00785   0.00818   0.00986   0.01304
     Eigenvalues ---    0.01345   0.01671   0.01868   0.01923   0.01984
     Eigenvalues ---    0.02294   0.02458   0.02853   0.03168   0.03231
     Eigenvalues ---    0.03393   0.03551   0.03896   0.03951   0.03986
     Eigenvalues ---    0.04147   0.04335   0.04410   0.04539   0.04727
     Eigenvalues ---    0.04741   0.04775   0.04804   0.04851   0.04853
     Eigenvalues ---    0.04892   0.04909   0.04960   0.05067   0.05154
     Eigenvalues ---    0.05263   0.05473   0.05866   0.05976   0.06269
     Eigenvalues ---    0.06603   0.07145   0.07824   0.08136   0.08480
     Eigenvalues ---    0.09613   0.10335   0.10647   0.11818   0.12654
     Eigenvalues ---    0.12681   0.12987   0.13109   0.13516   0.13812
     Eigenvalues ---    0.14219   0.14322   0.14600   0.15042   0.15231
     Eigenvalues ---    0.15395   0.15870   0.16051   0.16185   0.16535
     Eigenvalues ---    0.17489   0.18804   0.19168   0.19553   0.19695
     Eigenvalues ---    0.20536   0.21072   0.22946   0.24666   0.25874
     Eigenvalues ---    0.26078   0.28425   0.29070   0.30687   0.31279
     Eigenvalues ---    0.32112   0.32142   0.34356   0.34370   0.34809
     Eigenvalues ---    0.34826   0.34964   0.34964   0.34972   0.35145
     Eigenvalues ---    0.35278   0.35303   0.35476   0.35559   0.35793
     Eigenvalues ---    0.35996   0.36162   0.36405   0.36483   0.36560
     Eigenvalues ---    0.38416   0.40919   0.44949   0.47080   0.47218
     Eigenvalues ---    0.47593   0.47941   0.48792   0.54757   0.55052
     Eigenvalues ---    0.55066   0.57147   0.57335   0.57999   0.69761
     Eigenvalues ---    0.86607   0.88590
 RFO step:  Lambda=-1.98825853D-04 EMin= 2.43717651D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.03299360 RMS(Int)=  0.00020420
 Iteration  2 RMS(Cart)=  0.00043383 RMS(Int)=  0.00006398
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00006398
 ITry= 1 IFail=0 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91872  -0.00006   0.00000  -0.00024  -0.00024   2.91848
    R2        2.85969   0.00000   0.00000   0.00029   0.00027   2.85997
    R3        2.78583   0.00014   0.00000   0.00091   0.00093   2.78677
    R4        2.05182  -0.00003   0.00000  -0.00008  -0.00008   2.05174
    R5        2.88144   0.00000   0.00000  -0.00005  -0.00005   2.88138
    R6        2.88308  -0.00003   0.00000  -0.00014  -0.00014   2.88293
    R7        2.05572   0.00001   0.00000   0.00007   0.00007   2.05579
    R8        2.05244   0.00000   0.00000  -0.00002  -0.00002   2.05243
    R9        2.05120   0.00000   0.00000  -0.00001  -0.00001   2.05118
   R10        2.04705   0.00000   0.00000   0.00001   0.00001   2.04706
   R11        2.05377   0.00001   0.00000  -0.00003  -0.00003   2.05374
   R12        2.05315   0.00000   0.00000   0.00002   0.00002   2.05317
   R13        2.04993   0.00000   0.00000  -0.00002  -0.00002   2.04992
   R14        2.28362  -0.00017   0.00000  -0.00039  -0.00042   2.28320
   R15        2.46940   0.00000   0.00000  -0.00003  -0.00003   2.46937
   R16        3.81541   0.00011   0.00000   0.01254   0.01252   3.82792
   R17        1.90601  -0.00003   0.00000   0.00022   0.00022   1.90623
   R18        1.90776   0.00004   0.00000   0.00003   0.00003   1.90779
   R19        3.82950   0.00019   0.00000  -0.00334  -0.00333   3.82617
   R20        3.81000   0.00000   0.00000  -0.00158  -0.00158   3.80843
   R21        4.09963   0.00010   0.00000   0.03050   0.03050   4.13013
   R22        4.46382   0.00010   0.00000  -0.01249  -0.01249   4.45133
   R23        2.05620   0.00001   0.00000   0.00015   0.00015   2.05635
   R24        2.04870   0.00000   0.00000   0.00002   0.00002   2.04872
   R25        2.05498   0.00000   0.00000   0.00007   0.00007   2.05505
   R26        2.88559   0.00002   0.00000   0.00026   0.00026   2.88585
   R27        2.05019   0.00000   0.00000  -0.00004  -0.00004   2.05015
   R28        2.88700   0.00000   0.00000   0.00001   0.00001   2.88702
   R29        2.92042   0.00002   0.00000   0.00017   0.00017   2.92059
   R30        2.05568   0.00000   0.00000   0.00001   0.00001   2.05569
   R31        2.04325   0.00000   0.00000  -0.00012  -0.00012   2.04314
   R32        2.05093   0.00000   0.00000  -0.00001  -0.00001   2.05092
   R33        2.47293  -0.00001   0.00000  -0.00050  -0.00050   2.47243
   R34        1.81461  -0.00001   0.00000   0.00003   0.00003   1.81464
   R35        2.77731  -0.00010   0.00000  -0.00064  -0.00064   2.77667
   R36        2.87338  -0.00001   0.00000  -0.00017  -0.00017   2.87321
   R37        2.05633   0.00004   0.00000  -0.00016  -0.00016   2.05617
   R38        1.90741   0.00002   0.00000   0.00014   0.00014   1.90755
   R39        1.91953  -0.00003   0.00000  -0.00017  -0.00015   1.91938
   R40        2.28163   0.00005   0.00000   0.00053   0.00053   2.28215
   R41        1.79954   0.00000   0.00000   0.00002   0.00002   1.79957
   R42        1.80904   0.00006   0.00000  -0.00014  -0.00014   1.80889
   R43        3.70320   0.00000   0.00000   0.00631   0.00633   3.70952
   R44        1.80354   0.00031   0.00000   0.00032   0.00032   1.80386
   R45        1.80350   0.00030   0.00000   0.00033   0.00033   1.80383
   R46        1.81478  -0.00001   0.00000   0.00002   0.00002   1.81480
    A1        2.01301  -0.00014   0.00000  -0.00028  -0.00019   2.01282
    A2        1.96031   0.00004   0.00000  -0.00020  -0.00026   1.96004
    A3        1.89832   0.00003   0.00000   0.00026   0.00027   1.89859
    A4        1.89093   0.00005   0.00000  -0.00067  -0.00067   1.89026
    A5        1.82773   0.00009   0.00000   0.00074   0.00067   1.82840
    A6        1.86337  -0.00006   0.00000   0.00027   0.00030   1.86366
    A7        1.97225   0.00003   0.00000   0.00005   0.00005   1.97230
    A8        1.96962  -0.00008   0.00000  -0.00044  -0.00044   1.96918
    A9        1.81355   0.00001   0.00000   0.00010   0.00010   1.81365
   A10        1.94736   0.00004   0.00000   0.00025   0.00025   1.94760
   A11        1.86586  -0.00001   0.00000   0.00006   0.00006   1.86592
   A12        1.88496   0.00001   0.00000  -0.00002  -0.00002   1.88494
   A13        1.94094   0.00000   0.00000  -0.00001  -0.00001   1.94093
   A14        1.90822   0.00000   0.00000  -0.00003  -0.00003   1.90819
   A15        1.95297   0.00000   0.00000  -0.00001  -0.00001   1.95296
   A16        1.88249   0.00000   0.00000   0.00004   0.00004   1.88252
   A17        1.89106   0.00000   0.00000  -0.00005  -0.00005   1.89102
   A18        1.88603   0.00000   0.00000   0.00006   0.00006   1.88609
   A19        1.96852  -0.00006   0.00000  -0.00034  -0.00034   1.96818
   A20        1.94237   0.00001   0.00000   0.00007   0.00007   1.94244
   A21        1.91587   0.00001   0.00000   0.00015   0.00015   1.91603
   A22        1.88630   0.00002   0.00000   0.00013   0.00013   1.88643
   A23        1.86932   0.00002   0.00000  -0.00006  -0.00006   1.86926
   A24        1.87780   0.00000   0.00000   0.00007   0.00007   1.87787
   A25        2.15069  -0.00016   0.00000  -0.00035  -0.00042   2.15027
   A26        1.98679   0.00008   0.00000   0.00025   0.00028   1.98707
   A27        2.14505   0.00009   0.00000   0.00016   0.00019   2.14524
   A28        2.54832   0.00035   0.00000   0.01907   0.01908   2.56740
   A29        1.89269  -0.00004   0.00000  -0.00006  -0.00015   1.89254
   A30        1.91932  -0.00002   0.00000  -0.00062  -0.00059   1.91874
   A31        2.00505  -0.00023   0.00000  -0.00166  -0.00162   2.00342
   A32        1.85436   0.00003   0.00000  -0.00087  -0.00084   1.85352
   A33        1.90105  -0.00004   0.00000   0.00468   0.00475   1.90580
   A34        1.88551   0.00034   0.00000  -0.00137  -0.00146   1.88406
   A35        1.56105  -0.00034   0.00000  -0.00753  -0.00724   1.55382
   A36        1.57219   0.00108   0.00000   0.02124   0.02146   1.59366
   A37        1.55087  -0.00107   0.00000  -0.02314  -0.02302   1.52784
   A38        1.59641   0.00035   0.00000   0.00803   0.00807   1.60448
   A39        1.88974  -0.00001   0.00000  -0.00006  -0.00006   1.88968
   A40        1.97268   0.00001   0.00000   0.00063   0.00063   1.97331
   A41        1.87260   0.00000   0.00000  -0.00009  -0.00009   1.87251
   A42        1.94108   0.00001   0.00000  -0.00025  -0.00025   1.94083
   A43        1.87859  -0.00001   0.00000  -0.00023  -0.00023   1.87836
   A44        1.90566  -0.00001   0.00000  -0.00004  -0.00004   1.90563
   A45        1.88671   0.00001   0.00000   0.00021   0.00021   1.88692
   A46        1.90078   0.00000   0.00000   0.00007   0.00006   1.90085
   A47        1.88549  -0.00001   0.00000   0.00009   0.00009   1.88558
   A48        1.90273  -0.00002   0.00000  -0.00046  -0.00046   1.90227
   A49        1.94559   0.00000   0.00000  -0.00079  -0.00079   1.94480
   A50        1.94122   0.00002   0.00000   0.00089   0.00089   1.94211
   A51        1.92309   0.00000   0.00000   0.00011   0.00011   1.92320
   A52        1.96653   0.00000   0.00000   0.00020   0.00020   1.96672
   A53        1.91459   0.00000   0.00000  -0.00035  -0.00035   1.91424
   A54        1.89151   0.00000   0.00000  -0.00002  -0.00002   1.89150
   A55        1.87957   0.00000   0.00000  -0.00001  -0.00001   1.87956
   A56        1.88615   0.00000   0.00000   0.00006   0.00006   1.88621
   A57        1.91344   0.00000   0.00000   0.00024   0.00024   1.91368
   A58        2.00550  -0.00004   0.00000  -0.00138  -0.00138   2.00412
   A59        2.00857   0.00000   0.00000   0.00103   0.00103   2.00960
   A60        1.89279   0.00000   0.00000   0.00028   0.00028   1.89307
   A61        1.86034   0.00002   0.00000  -0.00110  -0.00110   1.85924
   A62        1.85768   0.00002   0.00000   0.00096   0.00096   1.85864
   A63        1.82502   0.00000   0.00000   0.00041   0.00041   1.82543
   A64        2.00968   0.00033   0.00000   0.00099   0.00106   2.01074
   A65        1.82212  -0.00014   0.00000   0.00163   0.00161   1.82373
   A66        1.90360  -0.00020   0.00000  -0.00326  -0.00330   1.90030
   A67        1.92720  -0.00008   0.00000  -0.00125  -0.00120   1.92600
   A68        1.92759   0.00010   0.00000   0.00207   0.00201   1.92960
   A69        1.86595  -0.00003   0.00000  -0.00035  -0.00034   1.86561
   A70        2.01274  -0.00005   0.00000   0.00040   0.00040   2.01314
   A71        2.13254   0.00003   0.00000  -0.00009  -0.00009   2.13245
   A72        2.13752   0.00003   0.00000  -0.00034  -0.00034   2.13718
   A73        1.85907  -0.00020   0.00000  -0.00092  -0.00098   1.85809
   A74        2.26908  -0.00001   0.00000   0.00287   0.00285   2.27193
   A75        1.76950   0.00008   0.00000   0.01412   0.01397   1.78347
   A76        2.08631  -0.00042   0.00000  -0.01490  -0.01490   2.07141
   A77        2.18151  -0.00042   0.00000   0.00658   0.00658   2.18809
   A78        1.86787   0.00078   0.00000   0.00532   0.00532   1.87318
   A79        2.54306   0.00032   0.00000   0.00348   0.00333   2.54639
   A80        1.92414   0.00003   0.00000  -0.00048  -0.00048   1.92366
   A81        2.78352  -0.00012   0.00000  -0.01464  -0.01465   2.76887
   A82        3.16860   0.00143   0.00000   0.02927   0.02953   3.19814
   A83        3.14728  -0.00072   0.00000  -0.01512  -0.01495   3.13232
   A84        3.21785  -0.00065   0.00000  -0.02230  -0.02176   3.19609
   A85        3.10620  -0.00007   0.00000  -0.02870  -0.02882   3.07738
    D1       -1.37010  -0.00001   0.00000   0.00099   0.00101  -1.36909
    D2        0.85978   0.00001   0.00000   0.00101   0.00102   0.86081
    D3        2.89715  -0.00002   0.00000   0.00084   0.00085   2.89800
    D4        2.73489   0.00000   0.00000   0.00232   0.00232   2.73721
    D5       -1.31841   0.00002   0.00000   0.00233   0.00233  -1.31608
    D6        0.71895  -0.00001   0.00000   0.00216   0.00216   0.72111
    D7        0.67623   0.00003   0.00000   0.00195   0.00193   0.67817
    D8        2.90612   0.00005   0.00000   0.00196   0.00194   2.90806
    D9       -1.33970   0.00002   0.00000   0.00179   0.00177  -1.33793
   D10       -2.31467   0.00022   0.00000   0.00340   0.00332  -2.31135
   D11        0.86484   0.00002   0.00000   0.00183   0.00183   0.86667
   D12       -0.10085   0.00021   0.00000   0.00235   0.00226  -0.09859
   D13        3.07866   0.00001   0.00000   0.00078   0.00077   3.07943
   D14        1.88285   0.00021   0.00000   0.00272   0.00263   1.88548
   D15       -1.22083   0.00001   0.00000   0.00115   0.00114  -1.21969
   D16       -1.36885  -0.00003   0.00000   0.01180   0.01178  -1.35707
   D17        0.65195  -0.00004   0.00000   0.01039   0.01037   0.66232
   D18        2.78319   0.00022   0.00000   0.00692   0.00684   2.79003
   D19        2.67040   0.00008   0.00000   0.01285   0.01276   2.68315
   D20       -1.59198   0.00007   0.00000   0.01144   0.01135  -1.58064
   D21        0.53926   0.00033   0.00000   0.00796   0.00782   0.54707
   D22        0.71039  -0.00002   0.00000   0.01218   0.01215   0.72254
   D23        2.73119  -0.00002   0.00000   0.01077   0.01074   2.74194
   D24       -1.42075   0.00024   0.00000   0.00729   0.00721  -1.41354
   D25       -0.90578  -0.00002   0.00000   0.00045   0.00045  -0.90533
   D26       -2.98264  -0.00002   0.00000   0.00043   0.00043  -2.98221
   D27        1.21176  -0.00002   0.00000   0.00038   0.00038   1.21215
   D28        3.13593   0.00002   0.00000   0.00080   0.00080   3.13672
   D29        1.05906   0.00002   0.00000   0.00078   0.00078   1.05984
   D30       -1.02972   0.00002   0.00000   0.00073   0.00073  -1.02899
   D31        1.07867   0.00000   0.00000   0.00064   0.00064   1.07931
   D32       -0.99819   0.00000   0.00000   0.00062   0.00062  -0.99757
   D33       -3.08697   0.00000   0.00000   0.00057   0.00057  -3.08640
   D34        0.92633  -0.00002   0.00000   0.00049   0.00049   0.92682
   D35       -1.19710  -0.00001   0.00000   0.00052   0.00052  -1.19658
   D36        3.00923  -0.00002   0.00000   0.00029   0.00029   3.00953
   D37       -3.11397  -0.00001   0.00000   0.00040   0.00040  -3.11357
   D38        1.04578   0.00001   0.00000   0.00043   0.00043   1.04621
   D39       -1.03107  -0.00001   0.00000   0.00021   0.00021  -1.03087
   D40       -1.06823   0.00001   0.00000   0.00061   0.00061  -1.06762
   D41        3.09153   0.00002   0.00000   0.00064   0.00064   3.09216
   D42        1.01467   0.00001   0.00000   0.00041   0.00041   1.01508
   D43       -2.87572  -0.00017   0.00000   0.00105   0.00115  -2.87457
   D44        0.22456   0.00004   0.00000   0.00276   0.00277   0.22734
   D45        3.09743   0.00011   0.00000   0.00215   0.00211   3.09954
   D46       -0.00639  -0.00007   0.00000   0.00060   0.00064  -0.00575
   D47        2.40433   0.00029   0.00000   0.03145   0.03139   2.43572
   D48       -1.90764  -0.00007   0.00000   0.00116   0.00103  -1.90662
   D49        1.19910  -0.00020   0.00000  -0.02878  -0.02870   1.17040
   D50        2.24893   0.00018   0.00000  -0.00116  -0.00126   2.24767
   D51       -0.92752   0.00005   0.00000  -0.03109  -0.03099  -0.95850
   D52        0.24178  -0.00001   0.00000  -0.00184  -0.00196   0.23982
   D53       -2.93466  -0.00013   0.00000  -0.03178  -0.03169  -2.96636
   D54       -2.84567   0.00025   0.00000  -0.00306  -0.00312  -2.84880
   D55        1.29551   0.00018   0.00000  -0.00243  -0.00236   1.29315
   D56       -0.68434   0.00003   0.00000  -0.01032  -0.01033  -0.69467
   D57        1.30365  -0.00002   0.00000  -0.01734  -0.01745   1.28619
   D58       -0.83836  -0.00009   0.00000  -0.01671  -0.01669  -0.85505
   D59       -2.81820  -0.00024   0.00000  -0.02459  -0.02467  -2.84287
   D60       -0.72079   0.00013   0.00000  -0.00784  -0.00791  -0.72871
   D61       -2.86280   0.00006   0.00000  -0.00721  -0.00715  -2.86995
   D62        1.44054  -0.00009   0.00000  -0.01510  -0.01512   1.42542
   D63       -0.96567  -0.00008   0.00000  -0.01087  -0.01089  -0.97657
   D64       -3.08152  -0.00006   0.00000  -0.01104  -0.01115  -3.09266
   D65        1.21224   0.00013   0.00000  -0.01002  -0.01011   1.20213
   D66        2.21131  -0.00001   0.00000   0.01783   0.01793   2.22924
   D67        0.09547   0.00001   0.00000   0.01766   0.01768   0.11314
   D68       -1.89396   0.00020   0.00000   0.01868   0.01871  -1.87525
   D69        1.25770   0.00042   0.00000   0.02240   0.02257   1.28027
   D70       -1.25266   0.00028   0.00000   0.02693   0.02710  -1.22557
   D71       -1.80864  -0.00028   0.00000  -0.00177  -0.00194  -1.81058
   D72        1.96418  -0.00042   0.00000   0.00276   0.00259   1.96677
   D73       -0.95311   0.00000   0.00000  -0.00033  -0.00033  -0.95344
   D74       -3.01688   0.00000   0.00000  -0.00027  -0.00027  -3.01715
   D75        1.11664  -0.00001   0.00000  -0.00055  -0.00055   1.11610
   D76       -3.08306   0.00000   0.00000  -0.00052  -0.00052  -3.08359
   D77        1.13635   0.00000   0.00000  -0.00046  -0.00046   1.13589
   D78       -1.01331  -0.00001   0.00000  -0.00074  -0.00074  -1.01404
   D79        1.12961   0.00000   0.00000  -0.00006  -0.00006   1.12955
   D80       -0.93415   0.00001   0.00000  -0.00001  -0.00001  -0.93416
   D81       -3.08382  -0.00001   0.00000  -0.00028  -0.00028  -3.08409
   D82       -3.08925   0.00000   0.00000  -0.00300  -0.00300  -3.09225
   D83        1.07911   0.00000   0.00000  -0.00319  -0.00319   1.07592
   D84       -1.02291   0.00000   0.00000  -0.00315  -0.00315  -1.02607
   D85       -1.03435   0.00000   0.00000  -0.00296  -0.00296  -1.03731
   D86        3.13401   0.00000   0.00000  -0.00315  -0.00315   3.13086
   D87        1.03199   0.00000   0.00000  -0.00312  -0.00312   1.02887
   D88        1.11792   0.00000   0.00000  -0.00369  -0.00369   1.11422
   D89       -0.99691   0.00000   0.00000  -0.00388  -0.00388  -1.00079
   D90       -3.09893   0.00000   0.00000  -0.00385  -0.00385  -3.10278
   D91        1.44437   0.00000   0.00000  -0.00605  -0.00605   1.43832
   D92       -0.72675   0.00000   0.00000  -0.00418  -0.00418  -0.73092
   D93       -2.76304   0.00000   0.00000  -0.00551  -0.00551  -2.76855
   D94       -0.62611   0.00000   0.00000  -0.00591  -0.00591  -0.63202
   D95       -2.79723   0.00000   0.00000  -0.00403  -0.00403  -2.80127
   D96        1.44965   0.00000   0.00000  -0.00537  -0.00537   1.44429
   D97       -2.75366   0.00001   0.00000  -0.00539  -0.00539  -2.75905
   D98        1.35840   0.00001   0.00000  -0.00351  -0.00351   1.35489
   D99       -0.67789   0.00000   0.00000  -0.00484  -0.00484  -0.68274
   D100      -3.09947   0.00002   0.00000   0.00128   0.00128  -3.09819
   D101       0.01283  -0.00001   0.00000   0.00029   0.00029   0.01312
   D102      -2.82913   0.00003   0.00000   0.00477   0.00474  -2.82439
   D103      -0.77141  -0.00001   0.00000   0.00663   0.00664  -0.76477
   D104       1.28871  -0.00003   0.00000   0.00671   0.00672   1.29544
   D105      -0.58188   0.00002   0.00000   0.00418   0.00415  -0.57774
   D106       1.47584  -0.00001   0.00000   0.00604   0.00605   1.48189
   D107      -2.74723  -0.00004   0.00000   0.00611   0.00613  -2.74109
   D108       1.35878   0.00004   0.00000   0.00458   0.00455   1.36333
   D109      -2.86669   0.00001   0.00000   0.00644   0.00646  -2.86023
   D110      -0.80656  -0.00002   0.00000   0.00652   0.00654  -0.80003
   D111      -0.53928  -0.00003   0.00000  -0.00837  -0.00837  -0.54765
   D112       2.63170   0.00001   0.00000  -0.00738  -0.00738   2.62432
   D113      -2.78474   0.00001   0.00000  -0.00637  -0.00637  -2.79111
   D114       0.38623   0.00004   0.00000  -0.00538  -0.00538   0.38085
   D115       1.53518  -0.00003   0.00000  -0.00718  -0.00718   1.52800
   D116      -1.57703   0.00001   0.00000  -0.00619  -0.00619  -1.58322
   D117       0.36208  -0.00033   0.00000   0.00310   0.00302   0.36510
   D118       2.58725   0.00001   0.00000   0.00347   0.00340   2.59066
   D119      -1.59863  -0.00005   0.00000   0.00292   0.00289  -1.59575
   D120       2.56359  -0.00006   0.00000  -0.01282  -0.01284   2.55075
   D121       0.15413   0.00002   0.00000  -0.02516  -0.02521   0.12893
   D122      -2.47358  -0.00011   0.00000  -0.01930  -0.01935  -2.49292
   D123      -0.32324  -0.00033   0.00000  -0.00242  -0.00247  -0.32571
         Item               Value     Threshold  Converged?
 Maximum Force            0.001426     0.000450     NO 
 RMS     Force            0.000190     0.000300     YES
 Maximum Displacement     0.167461     0.001800     NO 
 RMS     Displacement     0.033035     0.001200     NO 
 Predicted change in Energy=-1.011168D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jun 11 17:53:10 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.982256    0.365720    0.290146
      2          6           0        4.287759    0.850842   -0.377292
      3          6           0        5.540798    0.382909    0.354714
      4          1           0        5.491945    0.626008    1.412129
      5          1           0        6.408726    0.883889   -0.062299
      6          1           0        5.690464   -0.685502    0.257023
      7          6           0        4.350237    0.519706   -1.865193
      8          1           0        3.478101    0.869858   -2.410990
      9          1           0        4.442484   -0.550597   -2.027670
     10          1           0        5.217501    0.994975   -2.310945
     11          6           0        2.607783   -1.073558    0.009579
     12          8           0        1.498685   -1.415148   -0.326593
     13          7           0        1.828899    1.219207   -0.050512
     14          1           0        1.879239    2.059948    0.504608
     15          1           0        1.891376    1.513790   -1.014113
     16         29           0        0.020373    0.350054    0.220220
     17          1           0       -4.523537    0.117718    1.062763
     18          1           0       -3.635765   -2.177134    1.308527
     19          1           0       -3.974155   -2.507225   -0.386689
     20          6           0       -4.278846   -1.918017    0.475065
     21          6           0       -4.270034   -0.424989    0.154289
     22          1           0       -5.125303   -0.710237   -1.808294
     23          6           0       -5.331488   -0.138070   -0.906367
     24          1           0       -5.383824    0.908818   -1.171392
     25          8           0       -3.684088    2.294878   -0.376327
     26          6           0       -2.872551    0.044656   -0.309475
     27          1           0       -5.286771   -2.219888    0.739564
     28          7           0       -1.745242   -0.610299    0.368168
     29          6           0       -2.627562    1.541779   -0.207834
     30          8           0       -1.529598    2.007295   -0.017516
     31          1           0       -3.430952    3.220236   -0.334507
     32          1           0       -6.306596   -0.441519   -0.538999
     33          8           0       -0.720329   -3.228270   -0.465241
     34          8           0       -0.220317    0.261254   -1.950241
     35         17           0        0.332385    0.302504    2.554523
     36          1           0        0.290426   -0.377830   -2.442074
     37          1           0       -0.891208   -3.831496   -1.182022
     38          1           0        0.187504   -2.940969   -0.563096
     39          1           0       -0.361624    1.012688   -2.521680
     40          1           0        4.247253    1.933160   -0.275191
     41          1           0        3.101407    0.415423    1.368175
     42          8           0        3.582879   -1.921083    0.205641
     43          1           0        3.279014   -2.818572    0.049253
     44          1           0       -2.767997   -0.178849   -1.369207
     45          1           0       -1.918484   -0.668950    1.360891
     46          1           0       -1.630999   -1.561841    0.031796
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544395   0.000000
     3  C    2.559414   1.524762   0.000000
     4  H    2.761364   2.168556   1.086098   0.000000
     5  H    3.483305   2.144484   1.085440   1.755257   0.000000
     6  H    2.905263   2.174922   1.083257   1.758902   1.755236
     7  C    2.557454   1.525583   2.522724   3.472122   2.760513
     8  H    2.792159   2.189026   3.484388   4.327963   3.755677
     9  H    2.888629   2.170650   2.784508   3.783911   3.128345
    10  H    3.486827   2.150398   2.754067   3.751364   2.547110
    11  C    1.513430   2.583661   3.292870   3.629609   4.275972
    12  O    2.398508   3.593913   4.476144   4.809947   5.428068
    13  N    1.474693   2.507682   3.826460   3.988622   4.592101
    14  H    2.032991   2.835605   4.030130   3.991418   4.713889
    15  H    2.051628   2.566650   4.058431   4.431579   4.659311
    16  Cu   2.962750   4.338018   5.522161   5.606683   6.416842
    17  H    7.549528   8.958246  10.092696  10.034455  11.016676
    18  H    7.162501   8.648287   9.574597   9.549001  10.589657
    19  H    7.556691   8.918292   9.971805  10.132124  10.927447
    20  C    7.614017   9.043219  10.086335  10.139946  11.061810
    21  C    7.296532   8.668687   9.846080   9.898635  10.760854
    22  H    8.443556   9.648340  10.937974  11.175089  11.773850
    23  C    8.414499   9.684409  10.957570  11.095311  11.814799
    24  H    8.510132   9.704302  11.043231  11.181990  11.844617
    25  O    6.971799   8.101579   9.449263   9.496487  10.195803
    26  C    5.894183   7.205871   8.446301   8.559595   9.322419
    27  H    8.675491  10.116737  11.142662  11.168356  12.126873
    28  N    4.827830   6.252020   7.353437   7.415874   8.300910
    29  C    5.753361   6.951818   8.269314   8.330024   9.061374
    30  O    4.811055   5.942093   7.264137   7.297527   8.017545
    31  H    7.047531   8.074303   9.434922   9.455096  10.116911
    32  H    9.360657  10.674114  11.909625  12.006335  12.793099
    33  O    5.215028   6.459709   7.274246   7.548001   8.239881
    34  O    3.909824   4.810877   6.206292   6.638411   6.920709
    35  Cl   3.486146   4.953907   5.654484   5.294410   6.641361
    36  H    3.906897   4.663865   5.997263   6.551211   6.684973
    37  H    5.898104   7.028057   7.841777   8.206314   8.762287
    38  H    4.412806   5.587884   6.367755   6.690435   7.320105
    39  H    4.416613   5.122632   6.596124   7.063188   7.204358
    40  H    2.092054   1.087878   2.115022   2.470820   2.412107
    41  H    1.085731   2.154918   2.641739   2.400197   3.633741
    42  O    2.365874   2.918944   3.027218   3.404088   3.990623
    43  H    3.207150   3.829374   3.931724   4.315046   4.849305
    44  H    6.009611   7.199156   8.504326   8.752728   9.330041
    45  H    5.121943   6.621821   7.599980   7.522898   8.589483
    46  H    5.006432   6.404693   7.437809   7.578148   8.404024
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784337   0.000000
     8  H    3.798945   1.086795   0.000000
     9  H    2.606813   1.086489   1.759165   0.000000
    10  H    3.105182   1.084768   1.746762   1.752053   0.000000
    11  C    3.116847   3.014864   3.223890   2.791057   4.058853
    12  O    4.294648   3.773897   3.672063   3.508143   4.855506
    13  N    4.316732   3.184260   2.900649   3.724538   4.079518
    14  H    4.703640   3.754216   3.531768   4.449450   4.495054
    15  H    4.570091   2.785415   2.209889   3.434697   3.607499
    16  Cu   5.763997   4.808894   4.375996   5.041751   5.816603
    17  H   10.277168   9.352989   8.755506   9.507206  10.345981
    18  H    9.503114   9.006758   8.586388   8.890104  10.076864
    19  H    9.855856   8.980189   8.428440   8.795512  10.022710
    20  C   10.047576   9.267167   8.733372   9.175790  10.316394
    21  C    9.964433   8.903922   8.263829   8.982466   9.904898
    22  H   11.011219   9.555201   8.768038   9.571633  10.494475
    23  C   11.096692   9.751298   8.993812   9.846727  10.702234
    24  H   11.279276   9.766510   8.948286   9.970930  10.662744
    25  O    9.857282   8.361718   7.580731   8.767259   9.201673
    26  C    8.612738   7.403688   6.740037   7.537656   8.387963
    27  H   11.094452  10.351911   9.813026  10.251952  11.400907
    28  N    7.436917   6.589362   6.099008   6.635629   7.631144
    29  C    8.623597   7.244388   6.525680   7.594432   8.140460
    30  O    7.710760   6.340291   5.665644   6.800684   7.197774
    31  H    9.940067   8.377516   7.587561   8.892525   9.146248
    32  H   12.025915  10.781969  10.048102  10.852224  11.747687
    33  O    6.934378   6.458935   6.181214   6.022106   7.516665
    34  O    6.380101   4.578646   3.776371   4.733584   5.498938
    35  Cl   5.913008   5.976973   5.905398   6.214273   6.929405
    36  H    6.044848   4.197670   3.423297   4.176262   5.116430
    37  H    7.435491   6.846344   6.534826   6.318836   7.866741
    38  H    6.003523   5.567771   5.363314   5.095460   6.621745
    39  H    6.872612   4.782849   3.843974   5.076156   5.583132
    40  H    3.037021   2.129921   2.506759   3.046038   2.442513
    41  H    3.024881   3.467725   3.824983   3.776698   4.283650
    42  O    2.443607   3.291602   3.827151   2.757686   4.184327
    43  H    3.226181   3.994587   4.438124   3.288005   4.885837
    44  H    8.628260   7.169605   6.418632   7.250021   8.126064
    45  H    7.688621   7.149643   6.761520   7.208209   8.195933
    46  H    7.377161   6.611096   6.163056   6.492397   7.676438
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208219   0.000000
    13  N    2.422197   2.669285   0.000000
    14  H    3.254949   3.593328   1.008731   0.000000
    15  H    2.873248   3.034068   1.009559   1.613985   0.000000
    16  Cu   2.960698   2.366506   2.024720   2.541653   2.525572
    17  H    7.306439   6.367664   6.542637   6.714115   6.885750
    18  H    6.472020   5.442134   6.576068   7.001030   7.040375
    19  H    6.747913   5.581059   6.904690   7.477680   7.139095
    20  C    6.953808   5.854520   6.886433   7.331241   7.215719
    21  C    6.909844   5.872800   6.319992   6.641625   6.564069
    22  H    7.952187   6.824189   7.427885   7.879533   7.403432
    23  C    8.046497   6.972684   7.337972   7.669205   7.410129
    24  H    8.318070   7.313237   7.305894   7.542291   7.302004
    25  O    7.147231   6.374001   5.626388   5.637538   5.665922
    26  C    5.602343   4.608581   4.852861   5.225288   5.034865
    27  H    8.010676   6.915686   7.942566   8.350083   8.278981
    28  N    4.392269   3.413728   4.036939   4.503965   4.432545
    29  C    5.856287   5.077740   4.470889   4.592094   4.590389
    30  O    5.158518   4.580299   3.449880   3.448993   3.597196
    31  H    7.417640   6.766696   5.634786   5.499865   5.630364
    32  H    8.953578   7.868640   8.317627   8.622897   8.441311
    33  O    3.993065   2.868913   5.143016   5.971902   5.441452
    34  O    3.690632   2.898538   2.953968   3.697258   2.627628
    35  Cl   3.680723   3.551255   3.141036   3.111835   4.078336
    36  H    3.444529   2.647863   3.261441   4.141259   2.860130
    37  H    4.611840   3.504581   5.847127   6.725267   6.028520
    38  H    3.110133   2.025650   4.501553   5.386198   4.790770
    39  H    4.424598   3.764776   3.308732   3.908534   2.756786
    40  H    3.436467   4.332255   2.531530   2.496328   2.504402
    41  H    2.075214   2.965122   2.068337   2.223490   2.888924
    42  O    1.306734   2.209776   3.606034   4.340551   4.018375
    43  H    1.870080   2.297919   4.291438   5.095751   4.671793
    44  H    5.621438   4.562900   4.982466   5.488187   4.969998
    45  H    4.740975   3.883486   4.427198   4.754241   4.991997
    46  H    4.266871   3.153551   4.439808   5.065834   4.791718
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.627199   0.000000
    18  H    4.575854   2.472829   0.000000
    19  H    4.948599   3.048451   1.759893   0.000000
    20  C    4.867481   2.132950   1.084137   1.087485   0.000000
    21  C    4.360347   1.088173   2.191934   2.171614   1.527124
    22  H    5.631790   3.048048   3.753010   2.564229   2.718262
    23  C    5.490890   2.143755   3.455288   2.779445   2.486890
    24  H    5.608399   2.521385   4.327680   3.777867   3.452940
    25  O    4.226255   2.741474   4.779117   4.810867   4.339019
    26  C    2.956831   2.148053   2.852504   2.780574   2.538751
    27  H    5.919467   2.480198   1.746816   1.753273   1.084895
    28  N    2.015332   2.954893   2.629320   3.022613   2.853191
    29  C    2.935132   2.690184   4.140790   4.270801   3.894006
    30  O    2.281529   3.701510   4.868653   5.147139   4.817580
    31  H    4.522976   3.573755   5.645628   5.753399   5.270292
    32  H    6.421335   2.461237   3.682262   3.119395   2.705576
    33  O    3.717916   5.291013   3.570841   3.333685   3.906915
    34  O    2.185571   5.255141   5.313248   4.919398   5.206054
    35  Cl   2.355543   5.083254   4.842244   5.923815   5.524338
    36  H    2.773185   5.975257   5.720095   5.190914   5.635612
    37  H    4.503623   5.816284   4.058613   3.448306   4.228881
    38  H    3.387086   5.847469   4.324790   4.187918   4.698138
    39  H    2.846581   5.565135   5.963678   5.477076   5.737085
    40  H    4.540724   9.056087   9.030208   9.344571   9.385564
    41  H    3.288594   7.636863   7.219031   7.853980   7.791709
    42  O    4.224894   8.402699   7.306897   7.602841   7.866341
    43  H    4.548424   8.398143   7.057718   7.272925   7.623226
    44  H    3.252848   3.014026   3.452018   2.800268   2.951053
    45  H    2.469548   2.737522   2.286135   3.264823   2.813568
    46  H    2.533352   3.500084   2.455140   2.561105   2.708218
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159765   0.000000
    23  C    1.527743   1.087823   0.000000
    24  H    2.185635   1.758925   1.081181   0.000000
    25  O    2.832413   3.627443   2.985649   2.332894   0.000000
    26  C    1.545511   2.809130   2.536935   2.792162   2.393023
    27  H    2.144286   2.965923   2.654252   3.667421   4.919036
    28  N    2.540601   4.021415   3.835179   4.232876   3.571197
    29  C    2.587861   3.724481   3.258996   2.987652   1.308355
    30  O    3.668175   4.849841   4.454999   4.170508   2.203015
    31  H    3.772353   4.526752   3.900933   3.139544   0.960268
    32  H    2.151397   1.754643   1.085300   1.753522   3.793663
    33  O    4.565370   5.248626   5.568367   6.273940   6.268726
    34  O    4.615213   5.002283   5.231941   5.261915   4.313993
    35  Cl   5.241433   7.060182   6.652166   6.850190   5.356443
    36  H    5.247963   5.462810   5.832821   5.955435   5.216075
    37  H    4.980610   5.297361   5.782168   6.531025   6.780986
    38  H    5.168601   5.895134   6.199464   6.799308   6.514461
    39  H    4.950090   5.115665   5.350984   5.201592   4.157562
    40  H    8.848135   9.858131   9.820420   9.726772   7.940229
    41  H    7.517842   8.890209   8.751778   8.870850   7.253866
    42  O    7.994321   9.019674   9.158692   9.502964   8.421509
    43  H    7.920126   8.861608   9.068575   9.509373   8.649466
    44  H    2.153542   2.456026   2.605258   2.839842   2.818573
    45  H    2.654277   4.508782   4.131693   4.572788   3.862584
    46  H    2.876098   4.039965   4.074419   4.651399   4.388168
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472334   0.000000
    28  N    1.469350   3.907830   0.000000
    29  C    1.520437   4.703094   2.396186   0.000000
    30  O    2.395978   5.706014   2.654629   1.207663   0.000000
    31  H    3.224398   5.847447   4.243627   1.865127   2.277468
    32  H    3.475877   2.416064   4.653750   4.192665   5.393362
    33  O    3.920251   4.829159   2.932369   5.143653   5.316626
    34  O    3.126240   6.249806   2.908613   3.235824   2.915185
    35  Cl   4.305877   6.421172   3.151173   4.234112   3.603981
    36  H    3.838085   6.679904   3.477851   4.146250   3.857433
    37  H    4.439776   5.060706   3.675401   5.730275   5.987912
    38  H    4.282782   5.673144   3.167773   5.305266   5.266062
    39  H    3.483632   6.733671   3.591617   3.281509   2.936706
    40  H    7.366086  10.448691   6.541643   6.886276   5.783070
    41  H    6.216120   8.814848   5.053923   6.047609   5.089244
    42  O    6.767721   8.890728   5.489394   7.122637   6.451308
    43  H    6.794741   8.614384   5.497393   7.346183   6.812943
    44  H    1.088080   3.867426   2.061710   2.080642   2.853055
    45  H    2.051731   3.759895   1.009431   2.801966   3.035379
    46  H    2.058823   3.781353   1.015692   3.268489   3.570917
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.660429   0.000000
    33  O    6.996270   6.243220   0.000000
    34  O    4.655572   6.287153   3.825182   0.000000
    35  Cl   5.569772   7.362033   4.763774   4.538731   0.000000
    36  H    5.588969   6.866328   3.613101   0.954561   5.042876
    37  H    7.542911   6.421204   0.952290   4.217922   5.705164
    38  H    7.148841   6.958533   0.957225   3.513506   4.501183
    39  H    4.367811   6.433385   4.726873   0.954548   5.172412
    40  H    7.785559  10.820926   7.166125   5.055714   5.098285
    41  H    7.310118   9.637541   5.589596   4.697819   3.014574
    42  O    8.713137  10.027229   4.547134   4.886177   4.585553
    43  H    9.035382   9.893450   4.053061   5.072339   4.969921
    44  H    3.614400   3.644164   3.782733   2.649899   5.023915
    45  H    4.504187   4.787153   3.364588   3.835707   2.726700
    46  H    5.122721   4.841708   1.962995   3.040095   3.700649
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.861580   0.000000
    38  H    3.179754   1.529617   0.000000
    39  H    1.537871   5.053836   4.446234   0.000000
    40  H    5.068781   7.775434   6.349928   5.209196   0.000000
    41  H    4.800923   6.362453   4.846237   5.242164   2.513392
    42  O    4.498030   5.058927   3.627630   5.621779   3.940531
    43  H    4.592993   4.464617   3.153948   5.877286   4.860216
    44  H    3.247243   4.110865   4.124817   2.922085   7.407508
    45  H    4.407560   4.186096   3.646777   4.508445   6.889416
    46  H    3.348700   2.678055   2.358568   3.841843   6.845664
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.653783   0.000000
    43  H    3.497116   0.960353   0.000000
    44  H    6.503563   6.771201   6.748815   0.000000
    45  H    5.135682   5.759118   5.775401   2.900915   0.000000
    46  H    5.300109   5.229130   5.068324   2.273377   1.626774
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.45D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.977760   -0.373352    0.284214
      2          6           0       -4.282958   -0.869430   -0.375727
      3          6           0       -5.536357   -0.388407    0.347120
      4          1           0       -5.488401   -0.613197    1.408618
      5          1           0       -6.404175   -0.896181   -0.061825
      6          1           0       -5.685511    0.678213    0.230847
      7          6           0       -4.344177   -0.564058   -1.869181
      8          1           0       -3.471772   -0.923945   -2.408174
      9          1           0       -4.435863    0.503311   -2.050218
     10          1           0       -5.211299   -1.046622   -2.307306
     11          6           0       -2.602485    1.060708   -0.020924
     12          8           0       -1.492994    1.395992   -0.362109
     13          7           0       -1.824496   -1.233061   -0.040751
     14          1           0       -1.875599   -2.064054    0.528792
     15          1           0       -1.886367   -1.544246   -0.999159
     16         29           0       -0.015819   -0.360073    0.216284
     17          1           0        4.527549   -0.114999    1.058144
     18          1           0        3.640532    2.184113    1.263496
     19          1           0        3.980337    2.484695   -0.436918
     20          6           0        4.284136    1.910361    0.435132
     21          6           0        4.274953    0.412012    0.140225
     22          1           0        5.131821    0.662927   -1.826347
     23          6           0        5.337090    0.106366   -0.914500
     24          1           0        5.389197   -0.944971   -1.161336
     25          8           0        3.688294   -2.316394   -0.343708
     26          6           0        2.877629   -0.065032   -0.316411
     27          1           0        5.291984    2.216363    0.695137
     28          7           0        1.750078    0.601995    0.348942
     29          6           0        2.631950   -1.560075   -0.189073
     30          8           0        1.533652   -2.021793    0.008432
     31          1           0        3.434748   -3.240790   -0.286080
     32          1           0        6.312046    0.415738   -0.551694
     33          8           0        0.726867    3.205563   -0.530410
     34          8           0        0.226546   -0.308929   -1.955205
     35         17           0       -0.329574   -0.272025    2.549176
     36          1           0       -0.283564    0.321755   -2.458408
     37          1           0        0.898534    3.796232   -1.257389
     38          1           0       -0.181010    2.916973   -0.623972
     39          1           0        0.367976   -1.070191   -2.513451
     40          1           0       -4.242972   -1.949835   -0.254888
     41          1           0       -3.097746   -0.404352    1.362850
     42          8           0       -3.577382    1.911885    0.159705
     43          1           0       -3.273031    2.806413   -0.011953
     44          1           0        2.773966    0.140149   -1.379930
     45          1           0        1.922594    0.677742    1.340634
     46          1           0        1.636478    1.547621   -0.003927
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4884594      0.1493265      0.1403270
 Leave Link  202 at Fri Jun 11 17:53:10 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2604.3935135806 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3108
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.51D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     208
 GePol: Fraction of low-weight points (<1% of avg)   =       6.69%
 GePol: Cavity surface area                          =    411.313 Ang**2
 GePol: Cavity volume                                =    453.829 Ang**3
 Leave Link  301 at Fri Jun 11 17:53:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.32D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   664   664   666   666   668 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Fri Jun 11 17:53:12 2021, MaxMem=  4294967296 cpu:        18.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jun 11 17:53:12 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-8523.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999927    0.012036    0.000453    0.000376 Ang=   1.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73194182174    
 Leave Link  401 at Fri Jun 11 17:53:19 2021, MaxMem=  4294967296 cpu:       114.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28978992.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for    193.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.82D-15 for   2179   1539.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    387.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.14D-08 for   2833   2797.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.55D-15 for    193.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.02D-14 for   2177    965.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    365.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.17D-16 for   2170   1412.
 E= -3057.96193752784    
 DIIS: error= 7.77D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96193752784     IErMin= 1 ErrMin= 7.77D-04
 ErrMax= 7.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-03 BMatP= 8.90D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.77D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 RMSDP=8.06D-04 MaxDP=1.35D-01              OVMax= 6.35D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.70D-04    CP:  9.90D-01
 E= -3057.96472663257     Delta-E=       -0.002789104731 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96472663257     IErMin= 2 ErrMin= 1.81D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 8.90D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com: -0.796D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.794D-01 0.108D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=2.40D-02 DE=-2.79D-03 OVMax= 1.83D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.83D-05    CP:  9.88D-01  1.08D+00
 E= -3057.96479871025     Delta-E=       -0.000072077677 Rises=F Damp=F
 DIIS: error= 2.21D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96479871025     IErMin= 2 ErrMin= 1.81D-04
 ErrMax= 2.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 2.39D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
 Coeff-Com: -0.528D-01 0.487D+00 0.566D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.527D-01 0.485D+00 0.567D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.13D-05 MaxDP=4.58D-03 DE=-7.21D-05 OVMax= 9.68D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.81D-05    CP:  9.88D-01  1.08D+00  8.71D-01
 E= -3057.96482045761     Delta-E=       -0.000021747360 Rises=F Damp=F
 DIIS: error= 4.28D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96482045761     IErMin= 4 ErrMin= 4.28D-05
 ErrMax= 4.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 1.31D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-02-0.128D-01 0.168D+00 0.849D+00
 Coeff:     -0.366D-02-0.128D-01 0.168D+00 0.849D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.65D-06 MaxDP=1.25D-03 DE=-2.17D-05 OVMax= 3.20D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.12D-06    CP:  9.88D-01  1.08D+00  9.39D-01  1.04D+00
 E= -3057.96482220538     Delta-E=       -0.000001747773 Rises=F Damp=F
 DIIS: error= 3.98D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96482220538     IErMin= 5 ErrMin= 3.98D-05
 ErrMax= 3.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 7.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-02-0.429D-01 0.574D-01 0.488D+00 0.496D+00
 Coeff:      0.160D-02-0.429D-01 0.574D-01 0.488D+00 0.496D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=5.44D-04 DE=-1.75D-06 OVMax= 1.47D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  9.88D-01  1.08D+00  9.42D-01  1.04D+00  1.01D+00
 E= -3057.96482272216     Delta-E=       -0.000000516782 Rises=F Damp=F
 DIIS: error= 3.12D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96482272216     IErMin= 6 ErrMin= 3.12D-05
 ErrMax= 3.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 2.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.129D-01-0.962D-02 0.175D-01 0.168D+00 0.836D+00
 Coeff:      0.111D-02-0.129D-01-0.962D-02 0.175D-01 0.168D+00 0.836D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=2.16D-04 DE=-5.17D-07 OVMax= 2.22D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  9.88D-01  1.08D+00  9.49D-01  1.06D+00  1.04D+00
                    CP:  1.25D+00
 E= -3057.96482313207     Delta-E=       -0.000000409904 Rises=F Damp=F
 DIIS: error= 2.82D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96482313207     IErMin= 7 ErrMin= 2.82D-05
 ErrMax= 2.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 3.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-03 0.937D-02-0.213D-01-0.144D+00-0.105D+00 0.277D+00
 Coeff-Com:  0.984D+00
 Coeff:     -0.132D-03 0.937D-02-0.213D-01-0.144D+00-0.105D+00 0.277D+00
 Coeff:      0.984D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.72D-06 MaxDP=2.12D-04 DE=-4.10D-07 OVMax= 2.71D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  9.88D-01  1.08D+00  9.48D-01  1.07D+00  1.16D+00
                    CP:  1.50D+00  1.53D+00
 E= -3057.96482357639     Delta-E=       -0.000000444325 Rises=F Damp=F
 DIIS: error= 2.46D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96482357639     IErMin= 8 ErrMin= 2.46D-05
 ErrMax= 2.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 2.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-02 0.190D-01-0.377D-02-0.101D+00-0.213D+00-0.605D+00
 Coeff-Com:  0.506D+00 0.140D+01
 Coeff:     -0.121D-02 0.190D-01-0.377D-02-0.101D+00-0.213D+00-0.605D+00
 Coeff:      0.506D+00 0.140D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.96D-06 MaxDP=4.60D-04 DE=-4.44D-07 OVMax= 5.01D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  9.88D-01  1.08D+00  9.40D-01  1.08D+00  1.33D+00
                    CP:  1.95D+00  2.35D+00  2.41D+00
 E= -3057.96482424930     Delta-E=       -0.000000672904 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96482424930     IErMin= 9 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-03 0.743D-05 0.197D-01 0.101D+00 0.187D-01-0.608D+00
 Coeff-Com: -0.856D+00 0.638D+00 0.169D+01
 Coeff:     -0.517D-03 0.743D-05 0.197D-01 0.101D+00 0.187D-01-0.608D+00
 Coeff:     -0.856D+00 0.638D+00 0.169D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.54D-06 MaxDP=4.73D-04 DE=-6.73D-07 OVMax= 7.93D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  9.88D-01  1.08D+00  9.29D-01  1.12D+00  1.55D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  2.49D+00
 E= -3057.96482492899     Delta-E=       -0.000000679689 Rises=F Damp=F
 DIIS: error= 6.92D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96482492899     IErMin=10 ErrMin= 6.92D-06
 ErrMax= 6.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 1.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-03-0.113D-01 0.899D-02 0.964D-01 0.129D+00 0.102D+00
 Coeff-Com: -0.667D+00-0.533D+00 0.725D+00 0.115D+01
 Coeff:      0.486D-03-0.113D-01 0.899D-02 0.964D-01 0.129D+00 0.102D+00
 Coeff:     -0.667D+00-0.533D+00 0.725D+00 0.115D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.07D-06 MaxDP=3.58D-04 DE=-6.80D-07 OVMax= 5.12D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  9.88D-01  1.08D+00  9.22D-01  1.14D+00  1.67D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
 E= -3057.96482510292     Delta-E=       -0.000000173934 Rises=F Damp=F
 DIIS: error= 2.72D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96482510292     IErMin=11 ErrMin= 2.72D-06
 ErrMax= 2.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 3.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-03-0.229D-02-0.606D-03 0.715D-02 0.225D-01 0.915D-01
 Coeff-Com: -0.281D-01-0.168D+00-0.730D-01 0.212D+00 0.939D+00
 Coeff:      0.163D-03-0.229D-02-0.606D-03 0.715D-02 0.225D-01 0.915D-01
 Coeff:     -0.281D-01-0.168D+00-0.730D-01 0.212D+00 0.939D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.07D-07 MaxDP=7.67D-05 DE=-1.74D-07 OVMax= 8.71D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  9.88D-01  1.08D+00  9.20D-01  1.15D+00  1.70D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.18D+00
 E= -3057.96482511215     Delta-E=       -0.000000009227 Rises=F Damp=F
 DIIS: error= 2.46D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96482511215     IErMin=12 ErrMin= 2.46D-06
 ErrMax= 2.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 4.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.588D-04 0.181D-02-0.198D-02-0.184D-01-0.193D-01-0.408D-02
 Coeff-Com:  0.143D+00 0.709D-01-0.178D+00-0.205D+00 0.282D+00 0.929D+00
 Coeff:     -0.588D-04 0.181D-02-0.198D-02-0.184D-01-0.193D-01-0.408D-02
 Coeff:      0.143D+00 0.709D-01-0.178D+00-0.205D+00 0.282D+00 0.929D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.28D-07 MaxDP=3.04D-05 DE=-9.23D-09 OVMax= 3.77D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  9.88D-01  1.08D+00  9.20D-01  1.15D+00  1.72D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.26D+00  1.18D+00
 E= -3057.96482511607     Delta-E=       -0.000000003922 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96482511607     IErMin=13 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 2.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-04 0.620D-03 0.571D-03 0.776D-03-0.547D-02-0.387D-01
 Coeff-Com: -0.181D-01 0.643D-01 0.629D-01-0.589D-01-0.439D+00-0.175D+00
 Coeff-Com:  0.161D+01
 Coeff:     -0.552D-04 0.620D-03 0.571D-03 0.776D-03-0.547D-02-0.387D-01
 Coeff:     -0.181D-01 0.643D-01 0.629D-01-0.589D-01-0.439D+00-0.175D+00
 Coeff:      0.161D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=2.42D-05 DE=-3.92D-09 OVMax= 5.92D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  9.88D-01  1.08D+00  9.20D-01  1.15D+00  1.72D+00
                    CP:  2.66D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.30D+00  1.29D+00  2.00D+00
 E= -3057.96482512081     Delta-E=       -0.000000004745 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96482512081     IErMin=14 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D-04-0.195D-02 0.223D-02 0.211D-01 0.204D-01-0.614D-03
 Coeff-Com: -0.172D+00-0.626D-01 0.215D+00 0.222D+00-0.425D+00-0.110D+01
 Coeff-Com:  0.328D+00 0.195D+01
 Coeff:      0.554D-04-0.195D-02 0.223D-02 0.211D-01 0.204D-01-0.614D-03
 Coeff:     -0.172D+00-0.626D-01 0.215D+00 0.222D+00-0.425D+00-0.110D+01
 Coeff:      0.328D+00 0.195D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.52D-07 MaxDP=4.42D-05 DE=-4.74D-09 OVMax= 1.16D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.57D-07    CP:  9.88D-01  1.08D+00  9.20D-01  1.15D+00  1.73D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.29D+00  1.45D+00  3.00D+00  2.39D+00
 E= -3057.96482512631     Delta-E=       -0.000000005501 Rises=F Damp=F
 DIIS: error= 7.74D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96482512631     IErMin=15 ErrMin= 7.74D-07
 ErrMax= 7.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 9.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-04-0.127D-02 0.770D-03 0.973D-02 0.130D-01 0.218D-01
 Coeff-Com: -0.722D-01-0.661D-01 0.688D-01 0.138D+00 0.232D-01-0.422D+00
 Coeff-Com: -0.731D+00 0.963D+00 0.105D+01
 Coeff:      0.564D-04-0.127D-02 0.770D-03 0.973D-02 0.130D-01 0.218D-01
 Coeff:     -0.722D-01-0.661D-01 0.688D-01 0.138D+00 0.232D-01-0.422D+00
 Coeff:     -0.731D+00 0.963D+00 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.10D-07 MaxDP=2.15D-05 DE=-5.50D-09 OVMax= 7.53D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.97D-08    CP:  9.88D-01  1.08D+00  9.19D-01  1.15D+00  1.73D+00
                    CP:  2.68D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.30D+00  1.56D+00  3.00D+00  3.00D+00  1.67D+00
 E= -3057.96482512787     Delta-E=       -0.000000001560 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96482512787     IErMin=16 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-11 BMatP= 3.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-05 0.149D-03-0.396D-03-0.285D-02-0.180D-02 0.881D-02
 Coeff-Com:  0.232D-01-0.392D-02-0.382D-01-0.159D-01 0.128D+00 0.178D+00
 Coeff-Com: -0.359D+00-0.220D+00 0.379D+00 0.925D+00
 Coeff:      0.217D-05 0.149D-03-0.396D-03-0.285D-02-0.180D-02 0.881D-02
 Coeff:      0.232D-01-0.392D-02-0.382D-01-0.159D-01 0.128D+00 0.178D+00
 Coeff:     -0.359D+00-0.220D+00 0.379D+00 0.925D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.35D-08 MaxDP=7.45D-06 DE=-1.56D-09 OVMax= 2.29D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  9.88D-01  1.08D+00  9.19D-01  1.15D+00  1.73D+00
                    CP:  2.68D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.30D+00  1.57D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.51D+00
 E= -3057.96482512800     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96482512800     IErMin=17 ErrMin= 2.49D-07
 ErrMax= 2.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 7.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.964D-05 0.319D-03-0.360D-03-0.329D-02-0.357D-02 0.103D-02
 Coeff-Com:  0.250D-01 0.113D-01-0.333D-01-0.350D-01 0.618D-01 0.174D+00
 Coeff-Com: -0.455D-01-0.297D+00-0.115D-01 0.466D+00 0.690D+00
 Coeff:     -0.964D-05 0.319D-03-0.360D-03-0.329D-02-0.357D-02 0.103D-02
 Coeff:      0.250D-01 0.113D-01-0.333D-01-0.350D-01 0.618D-01 0.174D+00
 Coeff:     -0.455D-01-0.297D+00-0.115D-01 0.466D+00 0.690D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.40D-08 MaxDP=4.78D-06 DE=-1.29D-10 OVMax= 4.43D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  9.88D-01  1.08D+00  9.19D-01  1.15D+00  1.73D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.30D+00  1.58D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.62D+00  1.12D+00
 E= -3057.96482512805     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96482512805     IErMin=18 ErrMin= 2.18D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-12 BMatP= 2.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-05-0.100D-04 0.567D-04 0.444D-03 0.618D-04-0.184D-02
 Coeff-Com: -0.439D-02 0.220D-02 0.711D-02 0.104D-02-0.262D-01-0.303D-01
 Coeff-Com:  0.839D-01 0.342D-01-0.975D-01-0.201D+00 0.373D-01 0.119D+01
 Coeff:     -0.137D-05-0.100D-04 0.567D-04 0.444D-03 0.618D-04-0.184D-02
 Coeff:     -0.439D-02 0.220D-02 0.711D-02 0.104D-02-0.262D-01-0.303D-01
 Coeff:      0.839D-01 0.342D-01-0.975D-01-0.201D+00 0.373D-01 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.48D-08 MaxDP=3.88D-06 DE=-5.09D-11 OVMax= 2.69D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.06D-09    CP:  9.88D-01  1.08D+00  9.19D-01  1.15D+00  1.73D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.30D+00  1.59D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.68D+00  1.20D+00  1.55D+00
 E= -3057.96482512805     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3057.96482512805     IErMin=19 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-12 BMatP= 8.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-05-0.149D-03 0.173D-03 0.158D-02 0.167D-02-0.723D-03
 Coeff-Com: -0.122D-01-0.487D-02 0.164D-01 0.163D-01-0.321D-01-0.836D-01
 Coeff-Com:  0.291D-01 0.144D+00-0.379D-02-0.246D+00-0.326D+00 0.157D+00
 Coeff-Com:  0.134D+01
 Coeff:      0.424D-05-0.149D-03 0.173D-03 0.158D-02 0.167D-02-0.723D-03
 Coeff:     -0.122D-01-0.487D-02 0.164D-01 0.163D-01-0.321D-01-0.836D-01
 Coeff:      0.291D-01 0.144D+00-0.379D-02-0.246D+00-0.326D+00 0.157D+00
 Coeff:      0.134D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=3.41D-06 DE= 0.00D+00 OVMax= 3.50D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.15D-09    CP:  9.88D-01  1.08D+00  9.19D-01  1.15D+00  1.73D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.29D+00  1.58D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.71D+00  1.31D+00  1.79D+00  1.90D+00
 E= -3057.96482512808     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96482512808     IErMin=20 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 5.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-05-0.279D-04-0.358D-05 0.125D-04 0.426D-03 0.137D-02
 Coeff-Com:  0.622D-03-0.316D-02-0.199D-02 0.346D-02 0.146D-01 0.491D-02
 Coeff-Com: -0.662D-01 0.672D-02 0.857D-01 0.114D+00-0.120D+00-0.102D+01
 Coeff-Com:  0.349D+00 0.163D+01
 Coeff:      0.219D-05-0.279D-04-0.358D-05 0.125D-04 0.426D-03 0.137D-02
 Coeff:      0.622D-03-0.316D-02-0.199D-02 0.346D-02 0.146D-01 0.491D-02
 Coeff:     -0.662D-01 0.672D-02 0.857D-01 0.114D+00-0.120D+00-0.102D+01
 Coeff:      0.349D+00 0.163D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.62D-08 MaxDP=2.37D-06 DE=-2.82D-11 OVMax= 5.33D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96482512806     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 9.20D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96482512808     IErMin=20 ErrMin= 9.20D-08
 ErrMax= 9.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 3.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.651D-04-0.111D-03-0.896D-03-0.665D-03 0.102D-02 0.736D-02
 Coeff-Com:  0.124D-02-0.101D-01-0.830D-02 0.246D-01 0.507D-01-0.328D-01
 Coeff-Com: -0.893D-01 0.205D-01 0.185D+00 0.192D+00-0.297D+00-0.886D+00
 Coeff-Com:  0.302D+00 0.154D+01
 Coeff:      0.651D-04-0.111D-03-0.896D-03-0.665D-03 0.102D-02 0.736D-02
 Coeff:      0.124D-02-0.101D-01-0.830D-02 0.246D-01 0.507D-01-0.328D-01
 Coeff:     -0.893D-01 0.205D-01 0.185D+00 0.192D+00-0.297D+00-0.886D+00
 Coeff:      0.302D+00 0.154D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=3.13D-06 DE= 2.73D-11 OVMax= 5.40D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00
 E= -3057.96482512810     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 3.84D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96482512810     IErMin=20 ErrMin= 3.84D-08
 ErrMax= 3.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-13 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-05 0.416D-04-0.957D-05-0.515D-03-0.424D-03 0.589D-03
 Coeff-Com:  0.117D-02-0.590D-03-0.454D-02-0.455D-02 0.237D-01-0.867D-03
 Coeff-Com: -0.314D-01-0.383D-01 0.522D-01 0.390D+00-0.203D+00-0.628D+00
 Coeff-Com:  0.128D+00 0.132D+01
 Coeff:      0.175D-05 0.416D-04-0.957D-05-0.515D-03-0.424D-03 0.589D-03
 Coeff:      0.117D-02-0.590D-03-0.454D-02-0.455D-02 0.237D-01-0.867D-03
 Coeff:     -0.314D-01-0.383D-01 0.522D-01 0.390D+00-0.203D+00-0.628D+00
 Coeff:      0.128D+00 0.132D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.81D-09 MaxDP=1.06D-06 DE=-4.09D-11 OVMax= 2.69D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.68D-09    CP:  1.00D+00  1.32D+00
 E= -3057.96482512797     Delta-E=        0.000000000128 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96482512810     IErMin=20 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 5.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-04-0.632D-04-0.193D-03-0.508D-03 0.401D-03 0.840D-03
 Coeff-Com:  0.178D-03-0.398D-02-0.593D-02 0.105D-01 0.114D-01-0.123D-01
 Coeff-Com: -0.418D-01-0.232D-01 0.158D+00 0.165D+00-0.227D+00-0.395D+00
 Coeff-Com:  0.311D+00 0.105D+01
 Coeff:      0.209D-04-0.632D-04-0.193D-03-0.508D-03 0.401D-03 0.840D-03
 Coeff:      0.178D-03-0.398D-02-0.593D-02 0.105D-01 0.114D-01-0.123D-01
 Coeff:     -0.418D-01-0.232D-01 0.158D+00 0.165D+00-0.227D+00-0.395D+00
 Coeff:      0.311D+00 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.00D-09 MaxDP=1.43D-06 DE= 1.28D-10 OVMax= 1.02D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.28D-09    CP:  1.00D+00  1.35D+00  1.73D+00
 E= -3057.96482512807     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 4.13D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96482512810     IErMin=20 ErrMin= 4.13D-09
 ErrMax= 4.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-14 BMatP= 1.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.312D-05 0.160D-03-0.897D-05-0.132D-03-0.209D-03 0.228D-03
 Coeff-Com:  0.780D-03 0.744D-03-0.565D-02 0.167D-02 0.737D-02 0.560D-02
 Coeff-Com: -0.176D-01-0.882D-01 0.748D-01 0.148D+00-0.788D-01-0.334D+00
 Coeff-Com:  0.102D+00 0.118D+01
 Coeff:     -0.312D-05 0.160D-03-0.897D-05-0.132D-03-0.209D-03 0.228D-03
 Coeff:      0.780D-03 0.744D-03-0.565D-02 0.167D-02 0.737D-02 0.560D-02
 Coeff:     -0.176D-01-0.882D-01 0.748D-01 0.148D+00-0.788D-01-0.334D+00
 Coeff:      0.102D+00 0.118D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.59D-09 MaxDP=8.79D-07 DE=-1.06D-10 OVMax= 3.36D-07

 Error on total polarization charges =  0.01709
 SCF Done:  E(UBHandHLYP) =  -3057.96482513     A.U. after   24 cycles
            NFock= 24  Conv=0.26D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053155496220D+03 PE=-1.244472315586D+04 EE= 3.729209320932D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Fri Jun 11 18:09:57 2021, MaxMem=  4294967296 cpu:     15891.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.96475367D+02


 **** Warning!!: The largest beta MO coefficient is  0.95192289D+02

 Leave Link  801 at Fri Jun 11 18:09:57 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Fri Jun 11 18:09:59 2021, MaxMem=  4294967296 cpu:        28.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jun 11 18:09:59 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jun 11 18:32:05 2021, MaxMem=  4294967296 cpu:     21071.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.72D+02 2.67D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.52D+01 4.57D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.12D-01 1.17D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.30D-03 6.53D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.73D-05 5.71D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.62D-07 3.35D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 3.30D-09 4.33D-06.
     38 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 3.21D-11 3.74D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 3.06D-13 3.11D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 9.52D-15 4.05D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 2.95D-15 3.61D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 6.79D-15 5.66D-09.
      2 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 1.30D-15 2.19D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   996 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jun 11 21:02:43 2021, MaxMem=  4294967296 cpu:    144205.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Fri Jun 11 21:03:09 2021, MaxMem=  4294967296 cpu:       402.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jun 11 21:03:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jun 11 21:16:55 2021, MaxMem=  4294967296 cpu:     13189.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-6.98413997D-01-3.91505563D-01-4.98902776D+00
 Polarizability= 2.65279559D+02 4.00537214D+00 2.27297683D+02
                -8.04997174D+00 8.00261240D-01 2.19970418D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004134    0.000031626   -0.000018645
      2        6           0.000000746   -0.000002113    0.000002710
      3        6           0.000002761   -0.000000726   -0.000006553
      4        1           0.000001712   -0.000004901   -0.000004185
      5        1           0.000000987   -0.000005233   -0.000003821
      6        1           0.000000937   -0.000002058   -0.000002422
      7        6           0.000000081   -0.000024323   -0.000011664
      8        1          -0.000061158    0.000000660    0.000037686
      9        1           0.000001731   -0.000005047   -0.000000623
     10        1          -0.000000115   -0.000004064   -0.000004213
     11        6           0.000024453    0.000072752    0.000035495
     12        8           0.000012958   -0.000054066   -0.000045009
     13        7           0.000039554   -0.000005486   -0.000002008
     14        1           0.000017570   -0.000012785   -0.000029821
     15        1           0.000079720   -0.000042345   -0.000057447
     16       29          -0.000028341    0.000069997    0.000088298
     17        1          -0.000004870    0.000019621    0.000024835
     18        1           0.000005379    0.000000151    0.000023667
     19        1          -0.000001141   -0.000004521   -0.000012423
     20        6          -0.000002375    0.000007259    0.000002897
     21        6          -0.000017375   -0.000015137    0.000002540
     22        1          -0.000002691    0.000005059    0.000004048
     23        6          -0.000006486   -0.000001021    0.000008553
     24        1          -0.000000575    0.000000456    0.000003776
     25        8          -0.000005441    0.000002680   -0.000024917
     26        6           0.000013074   -0.000014596   -0.000026510
     27        1           0.000000517    0.000002903    0.000002540
     28        7          -0.000027372   -0.000005027   -0.000016304
     29        6           0.000019315    0.000028601    0.000033703
     30        8          -0.000035403    0.000001956   -0.000009571
     31        1          -0.000009638   -0.000017635   -0.000010863
     32        1           0.000000238    0.000001457    0.000004915
     33        8          -0.000001580   -0.000010260   -0.000012849
     34        8          -0.000019448   -0.000009385   -0.000100455
     35       17           0.000003923   -0.000073732    0.000052953
     36        1           0.000004903    0.000020371    0.000021254
     37        1          -0.000008327   -0.000001202    0.000003263
     38        1          -0.000012445   -0.000007347    0.000021196
     39        1           0.000012698   -0.000016979    0.000036542
     40        1          -0.000009386    0.000019898    0.000005931
     41        1           0.000005128    0.000024396   -0.000021652
     42        8           0.000001819   -0.000028830   -0.000007829
     43        1           0.000022355    0.000007788    0.000017861
     44        1          -0.000007569    0.000006693   -0.000036250
     45        1          -0.000004805    0.000032755    0.000030723
     46        1          -0.000001881    0.000011740    0.000000649
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000100455 RMS     0.000025070
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jun 11 21:16:56 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000138444 RMS     0.000032686
 Search for a local minimum.
 Step number   2 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32686D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.79D-05 DEPred=-1.01D-04 R= 9.68D-01
 TightC=F SS=  1.41D+00  RLast= 1.31D-01 DXNew= 5.0454D-01 3.9283D-01
 Trust test= 9.68D-01 RLast= 1.31D-01 DXMaxT set to 3.93D-01
 ITU=  1  0
     Eigenvalues ---    0.00023   0.00073   0.00088   0.00124   0.00171
     Eigenvalues ---    0.00183   0.00189   0.00208   0.00212   0.00281
     Eigenvalues ---    0.00299   0.00314   0.00328   0.00412   0.00467
     Eigenvalues ---    0.00635   0.00678   0.00797   0.00949   0.01246
     Eigenvalues ---    0.01306   0.01562   0.01741   0.01928   0.01988
     Eigenvalues ---    0.02150   0.02377   0.02803   0.03184   0.03199
     Eigenvalues ---    0.03386   0.03618   0.03885   0.03921   0.03953
     Eigenvalues ---    0.04120   0.04308   0.04402   0.04539   0.04722
     Eigenvalues ---    0.04741   0.04771   0.04815   0.04842   0.04856
     Eigenvalues ---    0.04890   0.04913   0.04956   0.05069   0.05147
     Eigenvalues ---    0.05229   0.05438   0.05862   0.05989   0.06275
     Eigenvalues ---    0.06636   0.07116   0.07805   0.08087   0.08419
     Eigenvalues ---    0.09532   0.10238   0.10477   0.11690   0.12650
     Eigenvalues ---    0.12678   0.12986   0.13105   0.13523   0.13797
     Eigenvalues ---    0.14080   0.14283   0.14611   0.15014   0.15186
     Eigenvalues ---    0.15377   0.15859   0.16116   0.16142   0.16579
     Eigenvalues ---    0.17578   0.18697   0.19148   0.19539   0.19673
     Eigenvalues ---    0.20491   0.21006   0.22789   0.24770   0.25814
     Eigenvalues ---    0.26043   0.28361   0.28993   0.30697   0.31225
     Eigenvalues ---    0.32058   0.32148   0.34239   0.34405   0.34761
     Eigenvalues ---    0.34790   0.34939   0.34955   0.34959   0.35145
     Eigenvalues ---    0.35268   0.35288   0.35491   0.35564   0.35776
     Eigenvalues ---    0.36035   0.36151   0.36408   0.36462   0.36531
     Eigenvalues ---    0.38357   0.41019   0.44963   0.47047   0.47192
     Eigenvalues ---    0.47568   0.48048   0.48814   0.54763   0.55050
     Eigenvalues ---    0.55076   0.57043   0.57286   0.57993   0.71414
     Eigenvalues ---    0.86603   0.88563
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-9.40203848D-07.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  9.79D-05 SmlDif=  1.00D-05
 RMS Error=  0.1961523571D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.08306   -0.08306
 Iteration  1 RMS(Cart)=  0.00811108 RMS(Int)=  0.00004766
 Iteration  2 RMS(Cart)=  0.00006755 RMS(Int)=  0.00001342
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001342
 ITry= 1 IFail=0 DXMaxC= 7.73D-02 DCOld= 1.00D+10 DXMaxT= 3.93D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91848  -0.00008  -0.00002   0.00032   0.00030   2.91879
    R2        2.85997  -0.00001   0.00002  -0.00028  -0.00025   2.85972
    R3        2.78677  -0.00007   0.00008  -0.00018  -0.00010   2.78666
    R4        2.05174  -0.00002  -0.00001  -0.00038  -0.00038   2.05135
    R5        2.88138   0.00001   0.00000  -0.00012  -0.00012   2.88126
    R6        2.88293  -0.00003  -0.00001   0.00000  -0.00001   2.88292
    R7        2.05579   0.00002   0.00001   0.00005   0.00006   2.05585
    R8        2.05243   0.00000   0.00000  -0.00002  -0.00002   2.05241
    R9        2.05118   0.00000   0.00000   0.00000   0.00000   2.05118
   R10        2.04706   0.00000   0.00000   0.00003   0.00003   2.04709
   R11        2.05374   0.00003   0.00000   0.00006   0.00006   2.05380
   R12        2.05317   0.00000   0.00000   0.00011   0.00011   2.05328
   R13        2.04992   0.00000   0.00000  -0.00003  -0.00003   2.04988
   R14        2.28320   0.00005  -0.00004  -0.00024  -0.00026   2.28294
   R15        2.46937   0.00003   0.00000   0.00049   0.00049   2.46986
   R16        3.82792   0.00002   0.00104   0.00161   0.00266   3.83059
   R17        1.90623  -0.00002   0.00002   0.00001   0.00003   1.90625
   R18        1.90779   0.00004   0.00000   0.00007   0.00007   1.90786
   R19        3.82617   0.00010  -0.00028   0.00114   0.00085   3.82701
   R20        3.80843   0.00006  -0.00013   0.00037   0.00023   3.80865
   R21        4.13013   0.00004   0.00253  -0.00325  -0.00071   4.12942
   R22        4.45133   0.00006  -0.00104  -0.00112  -0.00216   4.44917
   R23        2.05635   0.00003   0.00001   0.00012   0.00013   2.05648
   R24        2.04872   0.00002   0.00000   0.00004   0.00004   2.04876
   R25        2.05505   0.00002   0.00001   0.00005   0.00005   2.05510
   R26        2.88585   0.00000   0.00002   0.00004   0.00006   2.88590
   R27        2.05015   0.00000   0.00000  -0.00001  -0.00001   2.05014
   R28        2.88702   0.00000   0.00000  -0.00003  -0.00003   2.88699
   R29        2.92059   0.00004   0.00001   0.00046   0.00047   2.92106
   R30        2.05569   0.00000   0.00000  -0.00001  -0.00001   2.05568
   R31        2.04314   0.00000  -0.00001  -0.00006  -0.00007   2.04306
   R32        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R33        2.47243   0.00001  -0.00004  -0.00002  -0.00006   2.47237
   R34        1.81464  -0.00002   0.00000  -0.00003  -0.00003   1.81462
   R35        2.77667   0.00006  -0.00005  -0.00016  -0.00021   2.77646
   R36        2.87321   0.00001  -0.00001  -0.00009  -0.00010   2.87311
   R37        2.05617   0.00003  -0.00001   0.00006   0.00005   2.05622
   R38        1.90755   0.00003   0.00001   0.00004   0.00005   1.90760
   R39        1.91938   0.00002  -0.00001  -0.00005  -0.00007   1.91931
   R40        2.28215  -0.00003   0.00004   0.00005   0.00009   2.28225
   R41        1.79957   0.00000   0.00000  -0.00001   0.00000   1.79956
   R42        1.80889   0.00002  -0.00001   0.00002   0.00002   1.80891
   R43        3.70952   0.00003   0.00053   0.00101   0.00153   3.71106
   R44        1.80386  -0.00002   0.00003  -0.00001   0.00002   1.80388
   R45        1.80383  -0.00004   0.00003  -0.00005  -0.00002   1.80381
   R46        1.81480  -0.00002   0.00000  -0.00007  -0.00007   1.81473
    A1        2.01282  -0.00001  -0.00002  -0.00229  -0.00229   2.01053
    A2        1.96004  -0.00007  -0.00002  -0.00067  -0.00073   1.95932
    A3        1.89859   0.00003   0.00002   0.00040   0.00044   1.89903
    A4        1.89026   0.00004  -0.00006   0.00027   0.00025   1.89050
    A5        1.82840   0.00000   0.00006   0.00187   0.00190   1.83030
    A6        1.86366   0.00001   0.00002   0.00082   0.00085   1.86451
    A7        1.97230   0.00006   0.00000   0.00015   0.00016   1.97246
    A8        1.96918  -0.00012  -0.00004  -0.00093  -0.00096   1.96822
    A9        1.81365   0.00001   0.00001   0.00021   0.00022   1.81388
   A10        1.94760   0.00005   0.00002   0.00003   0.00005   1.94766
   A11        1.86592  -0.00002   0.00001   0.00029   0.00030   1.86622
   A12        1.88494   0.00002   0.00000   0.00034   0.00034   1.88528
   A13        1.94093   0.00000   0.00000   0.00001   0.00001   1.94094
   A14        1.90819   0.00000   0.00000   0.00004   0.00004   1.90823
   A15        1.95296   0.00000   0.00000  -0.00005  -0.00005   1.95291
   A16        1.88252   0.00000   0.00000   0.00009   0.00009   1.88262
   A17        1.89102   0.00000   0.00000  -0.00008  -0.00008   1.89094
   A18        1.88609   0.00000   0.00000  -0.00001   0.00000   1.88609
   A19        1.96818  -0.00009  -0.00003  -0.00027  -0.00030   1.96788
   A20        1.94244   0.00001   0.00001  -0.00014  -0.00013   1.94231
   A21        1.91603   0.00002   0.00001   0.00036   0.00038   1.91640
   A22        1.88643   0.00003   0.00001  -0.00011  -0.00009   1.88634
   A23        1.86926   0.00004  -0.00001   0.00023   0.00023   1.86949
   A24        1.87787   0.00000   0.00001  -0.00007  -0.00006   1.87781
   A25        2.15027  -0.00002  -0.00003   0.00101   0.00103   2.15130
   A26        1.98707  -0.00001   0.00002  -0.00117  -0.00118   1.98589
   A27        2.14524   0.00003   0.00002   0.00022   0.00021   2.14545
   A28        2.56740   0.00014   0.00158  -0.00040   0.00110   2.56850
   A29        1.89254  -0.00004  -0.00001  -0.00018  -0.00022   1.89231
   A30        1.91874  -0.00006  -0.00005  -0.00100  -0.00103   1.91770
   A31        2.00342   0.00008  -0.00013   0.00213   0.00202   2.00544
   A32        1.85352   0.00002  -0.00007  -0.00056  -0.00062   1.85290
   A33        1.90580  -0.00001   0.00039   0.00090   0.00131   1.90711
   A34        1.88406   0.00001  -0.00012  -0.00148  -0.00163   1.88243
   A35        1.55382  -0.00008  -0.00060  -0.00011  -0.00069   1.55313
   A36        1.59366   0.00010   0.00178   0.00095   0.00278   1.59643
   A37        1.52784   0.00002  -0.00191   0.00048  -0.00144   1.52641
   A38        1.60448  -0.00005   0.00067  -0.00192  -0.00123   1.60325
   A39        1.88968   0.00001  -0.00001   0.00013   0.00013   1.88981
   A40        1.97331   0.00000   0.00005   0.00009   0.00014   1.97345
   A41        1.87251   0.00000  -0.00001  -0.00004  -0.00005   1.87246
   A42        1.94083  -0.00001  -0.00002  -0.00008  -0.00010   1.94073
   A43        1.87836   0.00000  -0.00002  -0.00004  -0.00006   1.87831
   A44        1.90563   0.00000   0.00000  -0.00006  -0.00006   1.90556
   A45        1.88692   0.00001   0.00002   0.00000   0.00002   1.88694
   A46        1.90085  -0.00001   0.00001  -0.00006  -0.00005   1.90080
   A47        1.88558   0.00000   0.00001  -0.00013  -0.00012   1.88546
   A48        1.90227   0.00000  -0.00004  -0.00008  -0.00012   1.90215
   A49        1.94480  -0.00001  -0.00007  -0.00021  -0.00028   1.94452
   A50        1.94211   0.00001   0.00007   0.00047   0.00054   1.94265
   A51        1.92320   0.00001   0.00001   0.00005   0.00006   1.92326
   A52        1.96672   0.00000   0.00002   0.00006   0.00007   1.96680
   A53        1.91424   0.00000  -0.00003  -0.00015  -0.00018   1.91405
   A54        1.89150   0.00000   0.00000  -0.00001  -0.00001   1.89148
   A55        1.87956   0.00000   0.00000  -0.00001  -0.00001   1.87955
   A56        1.88621   0.00000   0.00001   0.00006   0.00007   1.88628
   A57        1.91368   0.00001   0.00002   0.00012   0.00014   1.91381
   A58        2.00412  -0.00007  -0.00011  -0.00042  -0.00054   2.00358
   A59        2.00960  -0.00005   0.00009  -0.00048  -0.00040   2.00920
   A60        1.89307   0.00003   0.00002   0.00017   0.00019   1.89326
   A61        1.85924   0.00010  -0.00009  -0.00017  -0.00026   1.85898
   A62        1.85864   0.00000   0.00008   0.00063   0.00071   1.85936
   A63        1.82543  -0.00002   0.00003   0.00044   0.00047   1.82590
   A64        2.01074   0.00014   0.00009   0.00059   0.00069   2.01143
   A65        1.82373  -0.00004   0.00013  -0.00106  -0.00092   1.82281
   A66        1.90030  -0.00005  -0.00027  -0.00032  -0.00062   1.89968
   A67        1.92600  -0.00004  -0.00010   0.00015   0.00005   1.92605
   A68        1.92960  -0.00004   0.00017   0.00054   0.00070   1.93030
   A69        1.86561   0.00003  -0.00003  -0.00003  -0.00004   1.86557
   A70        2.01314  -0.00007   0.00003  -0.00033  -0.00030   2.01284
   A71        2.13245   0.00002  -0.00001   0.00001   0.00000   2.13245
   A72        2.13718   0.00005  -0.00003   0.00032   0.00029   2.13747
   A73        1.85809  -0.00001  -0.00008   0.00006  -0.00003   1.85806
   A74        2.27193  -0.00002   0.00024   0.00078   0.00099   2.27292
   A75        1.78347   0.00005   0.00116   0.00352   0.00469   1.78816
   A76        2.07141  -0.00001  -0.00124  -0.00487  -0.00613   2.06528
   A77        2.18809  -0.00003   0.00055  -0.00025   0.00028   2.18837
   A78        1.87318   0.00002   0.00044  -0.00039   0.00003   1.87321
   A79        2.54639   0.00003   0.00028   0.00337   0.00368   2.55007
   A80        1.92366   0.00004  -0.00004  -0.00006  -0.00010   1.92356
   A81        2.76887   0.00003  -0.00122  -0.00280  -0.00402   2.76485
   A82        3.19814   0.00005   0.00245  -0.00097   0.00155   3.19968
   A83        3.13232  -0.00003  -0.00124  -0.00144  -0.00266   3.12966
   A84        3.19609   0.00004  -0.00181   0.00033  -0.00140   3.19469
   A85        3.07738  -0.00003  -0.00239  -0.01129  -0.01369   3.06369
    D1       -1.36909   0.00000   0.00008  -0.00146  -0.00136  -1.37044
    D2        0.86081   0.00002   0.00008  -0.00208  -0.00198   0.85883
    D3        2.89800  -0.00001   0.00007  -0.00200  -0.00192   2.89608
    D4        2.73721   0.00001   0.00019   0.00064   0.00082   2.73803
    D5       -1.31608   0.00003   0.00019   0.00001   0.00020  -1.31589
    D6        0.72111   0.00000   0.00018   0.00009   0.00026   0.72137
    D7        0.67817   0.00002   0.00016  -0.00023  -0.00007   0.67810
    D8        2.90806   0.00004   0.00016  -0.00085  -0.00069   2.90737
    D9       -1.33793   0.00001   0.00015  -0.00078  -0.00063  -1.33856
   D10       -2.31135   0.00006   0.00028   0.01769   0.01794  -2.29340
   D11        0.86667   0.00005   0.00015   0.01587   0.01603   0.88270
   D12       -0.09859   0.00000   0.00019   0.01526   0.01542  -0.08317
   D13        3.07943  -0.00002   0.00006   0.01344   0.01350   3.09293
   D14        1.88548   0.00003   0.00022   0.01720   0.01740   1.90288
   D15       -1.21969   0.00001   0.00009   0.01538   0.01548  -1.20421
   D16       -1.35707   0.00000   0.00098  -0.00140  -0.00042  -1.35750
   D17        0.66232  -0.00003   0.00086  -0.00271  -0.00185   0.66047
   D18        2.79003  -0.00001   0.00057  -0.00389  -0.00335   2.78669
   D19        2.68315   0.00003   0.00106   0.00190   0.00294   2.68609
   D20       -1.58064   0.00000   0.00094   0.00059   0.00151  -1.57912
   D21        0.54707   0.00003   0.00065  -0.00059   0.00002   0.54709
   D22        0.72254   0.00001   0.00101  -0.00077   0.00023   0.72277
   D23        2.74194  -0.00003   0.00089  -0.00208  -0.00120   2.74074
   D24       -1.41354   0.00000   0.00060  -0.00326  -0.00269  -1.41623
   D25       -0.90533  -0.00003   0.00004  -0.00091  -0.00087  -0.90619
   D26       -2.98221  -0.00003   0.00004  -0.00105  -0.00101  -2.98322
   D27        1.21215  -0.00003   0.00003  -0.00103  -0.00100   1.21114
   D28        3.13672   0.00004   0.00007   0.00021   0.00028   3.13700
   D29        1.05984   0.00003   0.00006   0.00007   0.00014   1.05998
   D30       -1.02899   0.00004   0.00006   0.00008   0.00014  -1.02884
   D31        1.07931   0.00000   0.00005  -0.00039  -0.00034   1.07898
   D32       -0.99757   0.00000   0.00005  -0.00053  -0.00048  -0.99805
   D33       -3.08640   0.00000   0.00005  -0.00052  -0.00047  -3.08687
   D34        0.92682  -0.00004   0.00004  -0.00177  -0.00173   0.92509
   D35       -1.19658  -0.00002   0.00004  -0.00134  -0.00129  -1.19787
   D36        3.00953  -0.00003   0.00002  -0.00140  -0.00138   3.00815
   D37       -3.11357  -0.00001   0.00003  -0.00231  -0.00228  -3.11585
   D38        1.04621   0.00001   0.00004  -0.00188  -0.00184   1.04437
   D39       -1.03087  -0.00001   0.00002  -0.00194  -0.00192  -1.03279
   D40       -1.06762   0.00000   0.00005  -0.00173  -0.00168  -1.06930
   D41        3.09216   0.00002   0.00005  -0.00130  -0.00124   3.09092
   D42        1.01508   0.00001   0.00003  -0.00136  -0.00132   1.01376
   D43       -2.87457   0.00000   0.00010   0.02501   0.02514  -2.84943
   D44        0.22734   0.00002   0.00023   0.02697   0.02721   0.25454
   D45        3.09954   0.00000   0.00017   0.00243   0.00259   3.10213
   D46       -0.00575  -0.00002   0.00005   0.00060   0.00066  -0.00509
   D47        2.43572   0.00003   0.00261  -0.03218  -0.02957   2.40614
   D48       -1.90662  -0.00001   0.00009  -0.00154  -0.00147  -1.90809
   D49        1.17040  -0.00004  -0.00238  -0.01288  -0.01527   1.15513
   D50        2.24767   0.00000  -0.00010  -0.00348  -0.00360   2.24407
   D51       -0.95850  -0.00004  -0.00257  -0.01482  -0.01739  -0.97589
   D52        0.23982  -0.00002  -0.00016  -0.00250  -0.00267   0.23714
   D53       -2.96636  -0.00006  -0.00263  -0.01384  -0.01647  -2.98282
   D54       -2.84880   0.00004  -0.00026   0.00046   0.00020  -2.84860
   D55        1.29315   0.00001  -0.00020   0.00083   0.00064   1.29379
   D56       -0.69467   0.00002  -0.00086   0.00144   0.00058  -0.69410
   D57        1.28619   0.00002  -0.00145  -0.00152  -0.00298   1.28321
   D58       -0.85505  -0.00001  -0.00139  -0.00114  -0.00254  -0.85759
   D59       -2.84287   0.00000  -0.00205  -0.00053  -0.00260  -2.84547
   D60       -0.72871   0.00000  -0.00066  -0.00037  -0.00104  -0.72974
   D61       -2.86995  -0.00003  -0.00059   0.00000  -0.00059  -2.87054
   D62        1.42542  -0.00002  -0.00126   0.00061  -0.00066   1.42476
   D63       -0.97657   0.00001  -0.00090   0.00206   0.00115  -0.97542
   D64       -3.09266   0.00000  -0.00093   0.00227   0.00133  -3.09133
   D65        1.20213   0.00001  -0.00084   0.00295   0.00210   1.20423
   D66        2.22924   0.00004   0.00149   0.01334   0.01484   2.24408
   D67        0.11314   0.00004   0.00147   0.01355   0.01502   0.12817
   D68       -1.87525   0.00005   0.00155   0.01424   0.01579  -1.85946
   D69        1.28027  -0.00003   0.00187  -0.00706  -0.00516   1.27510
   D70       -1.22557  -0.00001   0.00225   0.00373   0.00599  -1.21958
   D71       -1.81058   0.00000  -0.00016  -0.00734  -0.00751  -1.81809
   D72        1.96677   0.00002   0.00021   0.00345   0.00364   1.97041
   D73       -0.95344   0.00000  -0.00003   0.00033   0.00030  -0.95314
   D74       -3.01715   0.00001  -0.00002   0.00044   0.00042  -3.01673
   D75        1.11610   0.00000  -0.00005   0.00004   0.00000   1.11610
   D76       -3.08359   0.00000  -0.00004   0.00016   0.00011  -3.08347
   D77        1.13589   0.00000  -0.00004   0.00027   0.00023   1.13612
   D78       -1.01404  -0.00001  -0.00006  -0.00013  -0.00019  -1.01423
   D79        1.12955   0.00000  -0.00001   0.00029   0.00028   1.12983
   D80       -0.93416   0.00001   0.00000   0.00040   0.00040  -0.93376
   D81       -3.08409   0.00000  -0.00002   0.00000  -0.00002  -3.08411
   D82       -3.09225   0.00000  -0.00025  -0.00118  -0.00143  -3.09368
   D83        1.07592   0.00000  -0.00026  -0.00125  -0.00151   1.07441
   D84       -1.02607   0.00000  -0.00026  -0.00126  -0.00152  -1.02759
   D85       -1.03731   0.00000  -0.00025  -0.00126  -0.00151  -1.03882
   D86        3.13086   0.00000  -0.00026  -0.00133  -0.00159   3.12927
   D87        1.02887   0.00000  -0.00026  -0.00134  -0.00160   1.02728
   D88        1.11422   0.00000  -0.00031  -0.00127  -0.00158   1.11265
   D89       -1.00079   0.00000  -0.00032  -0.00133  -0.00166  -1.00245
   D90       -3.10278   0.00000  -0.00032  -0.00134  -0.00166  -3.10444
   D91        1.43832   0.00002  -0.00050  -0.00073  -0.00123   1.43709
   D92       -0.73092  -0.00003  -0.00035   0.00031  -0.00004  -0.73096
   D93       -2.76855   0.00000  -0.00046  -0.00007  -0.00053  -2.76908
   D94       -0.63202   0.00002  -0.00049  -0.00052  -0.00101  -0.63303
   D95       -2.80127  -0.00003  -0.00034   0.00052   0.00018  -2.80108
   D96        1.44429   0.00000  -0.00045   0.00014  -0.00031   1.44398
   D97       -2.75905   0.00001  -0.00045  -0.00060  -0.00104  -2.76010
   D98        1.35489  -0.00003  -0.00029   0.00044   0.00015   1.35504
   D99       -0.68274   0.00000  -0.00040   0.00006  -0.00034  -0.68308
   D100      -3.09819   0.00001   0.00011   0.00028   0.00039  -3.09781
   D101       0.01312   0.00000   0.00002  -0.00003   0.00000   0.01312
   D102      -2.82439   0.00000   0.00039   0.00191   0.00229  -2.82210
   D103      -0.76477   0.00001   0.00055   0.00105   0.00161  -0.76316
   D104       1.29544   0.00000   0.00056   0.00145   0.00202   1.29746
   D105      -0.57774  -0.00002   0.00034   0.00081   0.00115  -0.57659
   D106       1.48189  -0.00001   0.00050  -0.00005   0.00046   1.48235
   D107      -2.74109  -0.00003   0.00051   0.00035   0.00087  -2.74022
   D108       1.36333   0.00000   0.00038   0.00151   0.00188   1.36521
   D109      -2.86023   0.00001   0.00054   0.00065   0.00119  -2.85904
   D110      -0.80003   0.00000   0.00054   0.00105   0.00160  -0.79842
   D111      -0.54765  -0.00003  -0.00070  -0.00979  -0.01049  -0.55814
   D112       2.62432  -0.00001  -0.00061  -0.00948  -0.01009   2.61422
   D113      -2.79111   0.00001  -0.00053  -0.00872  -0.00925  -2.80037
   D114       0.38085   0.00003  -0.00045  -0.00841  -0.00886   0.37200
   D115       1.52800  -0.00003  -0.00060  -0.00956  -0.01015   1.51785
   D116      -1.58322  -0.00001  -0.00051  -0.00924  -0.00976  -1.59297
   D117       0.36510  -0.00004   0.00025   0.00043   0.00068   0.36578
   D118       2.59066   0.00007   0.00028   0.00134   0.00162   2.59227
   D119      -1.59575   0.00002   0.00024   0.00181   0.00205  -1.59369
   D120       2.55075   0.00001  -0.00107   0.00170   0.00066   2.55141
   D121       0.12893   0.00000  -0.00209  -0.00175  -0.00383   0.12510
   D122      -2.49292   0.00000  -0.00161  -0.00992  -0.01152  -2.50445
   D123      -0.32571   0.00003  -0.00021  -0.00506  -0.00524  -0.33095
         Item               Value     Threshold  Converged?
 Maximum Force            0.000138     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.077340     0.001800     NO 
 RMS     Displacement     0.008138     0.001200     NO 
 Predicted change in Energy=-4.861974D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jun 11 21:16:57 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.983642    0.366007    0.293303
      2          6           0        4.285990    0.853204   -0.379141
      3          6           0        5.542561    0.389090    0.349101
      4          1           0        5.497178    0.634191    1.406199
      5          1           0        6.408034    0.890736   -0.072192
      6          1           0        5.693756   -0.679271    0.253051
      7          6           0        4.343328    0.518916   -1.866539
      8          1           0        3.467309    0.864504   -2.409078
      9          1           0        4.438671   -0.551501   -2.026859
     10          1           0        5.206849    0.996125   -2.317414
     11          6           0        2.613311   -1.074131    0.012354
     12          8           0        1.509571   -1.418149   -0.338165
     13          7           0        1.827744    1.216463   -0.046085
     14          1           0        1.877850    2.058224    0.507534
     15          1           0        1.888898    1.510053   -1.010112
     16         29           0        0.019568    0.345411    0.224235
     17          1           0       -4.524086    0.120118    1.061838
     18          1           0       -3.640614   -2.176704    1.305711
     19          1           0       -3.980137   -2.504834   -0.389783
     20          6           0       -4.283416   -1.915739    0.472582
     21          6           0       -4.272051   -0.422483    0.152808
     22          1           0       -5.128334   -0.703858   -1.809923
     23          6           0       -5.333703   -0.133058   -0.906948
     24          1           0       -5.385501    0.914261   -1.170212
     25          8           0       -3.679055    2.296417   -0.387878
     26          6           0       -2.873482    0.044691   -0.311011
     27          1           0       -5.291818   -2.215943    0.737133
     28          7           0       -1.747978   -0.612375    0.367341
     29          6           0       -2.625922    1.541248   -0.208057
     30          8           0       -1.528842    2.004625   -0.007385
     31          1           0       -3.424460    3.221293   -0.344632
     32          1           0       -6.308789   -0.436555   -0.539563
     33          8           0       -0.716305   -3.228231   -0.463546
     34          8           0       -0.221081    0.261211   -1.946035
     35         17           0        0.340825    0.261577    2.555108
     36          1           0        0.295685   -0.375418   -2.434770
     37          1           0       -0.886917   -3.836397   -1.176201
     38          1           0        0.191650   -2.941806   -0.562936
     39          1           0       -0.358292    1.014082   -2.516560
     40          1           0        4.243367    1.935644   -0.278904
     41          1           0        3.105817    0.417097    1.370723
     42          8           0        3.587451   -1.919611    0.223166
     43          1           0        3.287515   -2.817836    0.063688
     44          1           0       -2.769268   -0.178589   -1.370851
     45          1           0       -1.922467   -0.671738    1.359829
     46          1           0       -1.633824   -1.563684    0.030394
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544556   0.000000
     3  C    2.559631   1.524699   0.000000
     4  H    2.761942   2.168497   1.086089   0.000000
     5  H    3.483589   2.144457   1.085440   1.755310   0.000000
     6  H    2.904987   2.174845   1.083274   1.758857   1.755249
     7  C    2.556765   1.525578   2.522712   3.472099   2.760606
     8  H    2.790214   2.188837   3.484284   4.327787   3.756273
     9  H    2.888267   2.170595   2.783607   3.783145   3.127165
    10  H    3.486480   2.150653   2.755267   3.752410   2.548524
    11  C    1.513300   2.581811   3.291644   3.630132   4.274082
    12  O    2.398927   3.587371   4.472522   4.812060   5.421867
    13  N    1.474639   2.507162   3.826301   3.989100   4.591932
    14  H    2.032798   2.835032   4.030039   3.991867   4.713988
    15  H    2.050901   2.564298   4.056263   4.430054   4.656806
    16  Cu   2.964950   4.338695   5.524577   5.611118   6.418547
    17  H    7.550966   8.957191  10.095430  10.040348  11.017764
    18  H    7.167365   8.651597   9.582750   9.560883  10.596374
    19  H    7.563237   8.922185   9.980106  10.143891  10.933657
    20  C    7.618965   9.045839  10.093428  10.150556  11.067076
    21  C    7.299763   8.668934   9.850065   9.905826  10.762871
    22  H    8.448214   9.648890  10.941842  11.181919  11.774983
    23  C    8.418307   9.684513  10.960995  11.101681  11.815810
    24  H    8.513813   9.703982  11.045662  11.187003  11.844563
    25  O    6.970080   8.094745   9.445593   9.496577  10.189454
    26  C    5.896977   7.205302   8.448913   8.565294   9.323056
    27  H    8.680247  10.119295  11.149911  11.179148  12.132312
    28  N    4.832281   6.254113   7.359023   7.424650   8.305002
    29  C    5.753239   6.948180   8.268131   8.331466   9.058365
    30  O    4.810197   5.939381   7.262353   7.296662   8.014921
    31  H    7.044387   8.065983   9.429215   9.452731  10.108593
    32  H    9.364136  10.674201  11.913266  12.013049  12.794442
    33  O    5.213538   6.456639   7.274531   7.551266   8.238644
    34  O    3.910993   4.808253   6.205124   6.638906   6.917569
    35  Cl   3.480108   4.952189   5.651618   5.295924   6.641504
    36  H    3.900924   4.653779   5.988665   6.544301   6.674259
    37  H    5.899227   7.027563   7.843435   8.210458   8.762473
    38  H    4.412481   5.585651   6.368589   6.694316   7.319333
    39  H    4.414052   5.115057   6.589590   7.058250   7.195369
    40  H    2.092388   1.087907   2.115213   2.470910   2.412540
    41  H    1.085528   2.155232   2.642389   2.401457   3.634691
    42  O    2.365070   2.922197   3.027939   3.401254   3.992615
    43  H    3.206544   3.830090   3.930785   4.312939   4.848671
    44  H    6.013482   7.198941   8.506879   8.758239   9.330212
    45  H    5.126821   6.625285   7.607468   7.533839   8.595886
    46  H    5.011369   6.407282   7.444151   7.587798   8.408697
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784236   0.000000
     8  H    3.798320   1.086825   0.000000
     9  H    2.605677   1.086548   1.759177   0.000000
    10  H    3.106657   1.084751   1.746919   1.752046   0.000000
    11  C    3.114963   3.010150   3.217289   2.786301   4.054654
    12  O    4.289858   3.757437   3.651290   3.490329   4.839009
    13  N    4.316172   3.182576   2.897548   3.723722   4.077479
    14  H    4.703168   3.752903   3.529586   4.448778   4.493398
    15  H    4.567895   2.782094   2.205724   3.432946   3.603048
    16  Cu   5.766040   4.805866   4.369292   5.039876   5.813028
    17  H   10.280927   9.346949   8.744356   9.503796  10.338173
    18  H    9.512144   9.004048   8.577364   8.889441  10.073306
    19  H    9.865603   8.977970   8.419883   8.796127  10.018642
    20  C   10.055894   9.263895   8.723958   9.175138  10.311554
    21  C    9.969619   8.898806   8.253320   8.980216   9.897676
    22  H   11.016991   9.550432   8.758071   9.570677  10.486348
    23  C   11.101748   9.746324   8.983838   9.845232  10.694284
    24  H   11.283393   9.761725   8.939212   9.969787  10.654607
    25  O    9.854700   8.348927   7.563474   8.757533   9.185487
    26  C    8.616255   7.397764   6.729012   7.534399   8.379894
    27  H   11.103087  10.348652   9.803576  10.251460  11.396036
    28  N    7.442912   6.585898   6.090064   6.634043   7.626585
    29  C    8.623246   7.236447   6.513827   7.589210   8.130120
    30  O    7.709543   6.336101   5.659464   6.798770   7.191860
    31  H    9.935466   8.364064   7.570527   8.882156   9.129224
    32  H   12.031137  10.776892  10.037925  10.850492  11.739815
    33  O    6.935387   6.450534   6.167511   6.015198   7.507713
    34  O    6.380108   4.572369   3.765978   4.730784   5.490031
    35  Cl   5.902418   5.969692   5.897590   6.200634   6.925260
    36  H    6.037870   4.184033   3.405476   4.166741   5.100435
    37  H    7.437437   6.841110   6.525162   6.314749   7.860638
    38  H    6.004837   5.559893   5.350343   5.088597   6.613449
    39  H    6.867713   4.772102   3.830033   5.069686   5.568733
    40  H    3.037168   2.130187   2.507438   3.046208   2.442646
    41  H    3.024673   3.467228   3.823316   3.776010   4.283920
    42  O    2.444557   3.299187   3.833332   2.767475   4.192674
    43  H    3.224797   3.996803   4.439203   3.291173   4.888741
    44  H    8.631948   7.163885   6.407874   7.247330   8.117535
    45  H    7.696224   7.147538   6.753842   7.207509   8.193353
    46  H    7.384117   6.607717   6.153752   6.490917   7.672003
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208079   0.000000
    13  N    2.422262   2.669780   0.000000
    14  H    3.255420   3.596667   1.008745   0.000000
    15  H    2.871972   3.028163   1.009596   1.613650   0.000000
    16  Cu   2.964371   2.376247   2.025168   2.543069   2.524758
    17  H    7.312324   6.382107   6.540276   6.711802   6.881225
    18  H    6.480743   5.459134   6.576008   7.001796   7.037807
    19  H    6.758859   5.596466   6.906349   7.479485   7.137906
    20  C    6.963114   5.870571   6.886652   7.331767   7.213314
    21  C    6.917556   5.887237   6.319272   6.640860   6.560821
    22  H    7.961838   6.836524   7.428712   7.879487   7.401530
    23  C    8.055171   6.986084   7.338162   7.668701   7.407863
    24  H    8.326653   7.326285   7.306564   7.541867   7.300513
    25  O    7.149451   6.381404   5.622096   5.633622   5.657530
    26  C    5.609031   4.620800   4.852294   5.224891   5.031530
    27  H    8.019981   6.931928   7.942481   8.350171   8.276388
    28  N    4.400008   3.429086   4.037493   4.505372   4.430457
    29  C    5.859893   5.086969   4.468429   4.589477   4.585615
    30  O    5.161063   4.588764   3.448096   3.445804   3.595972
    31  H    7.418409   6.772675   5.629753   5.494853   5.621653
    32  H    8.961863   7.882312   8.317401   8.622146   8.438767
    33  O    3.994117   2.871696   5.138264   5.968186   5.434809
    34  O    3.694889   2.898388   2.952964   3.695236   2.624418
    35  Cl   3.662500   3.543794   3.144669   3.127770   4.082404
    36  H    3.442093   2.637529   3.253783   4.133161   2.850084
    37  H    4.614583   3.506192   5.846190   6.724988   6.026381
    38  H    3.111850   2.027059   4.498348   5.384188   4.785360
    39  H    4.425661   3.761658   3.304990   3.903295   2.750498
    40  H    3.435209   4.327249   2.531138   2.495833   2.501862
    41  H    2.076413   2.972613   2.068769   2.224027   2.888568
    42  O    1.306992   2.210010   3.606110   4.338984   4.021027
    43  H    1.870212   2.298194   4.291684   5.095108   4.673307
    44  H    5.629157   4.572900   4.983341   5.488841   4.967913
    45  H    4.748778   3.901179   4.427864   4.756208   4.990325
    46  H    4.275294   3.168272   4.440441   5.067320   4.789580
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.625703   0.000000
    18  H    4.574668   2.472930   0.000000
    19  H    4.949601   3.048517   1.760013   0.000000
    20  C    4.867252   2.133039   1.084159   1.087513   0.000000
    21  C    4.360362   1.088243   2.192074   2.171590   1.527154
    22  H    5.633795   3.048124   3.753633   2.564892   2.718892
    23  C    5.492360   2.143758   3.455271   2.779374   2.486797
    24  H    5.610957   2.520862   4.327689   3.778138   3.452863
    25  O    4.226218   2.748096   4.783151   4.810682   4.341417
    26  C    2.957475   2.148231   2.852522   2.780462   2.538744
    27  H    5.918988   2.480328   1.746795   1.753256   1.084889
    28  N    2.015453   2.953921   2.628638   3.022776   2.852767
    29  C    2.935220   2.689846   4.140563   4.270562   3.893753
    30  O    2.281275   3.696767   4.864907   5.146872   4.815319
    31  H    4.522791   3.578355   5.648781   5.753204   5.272073
    32  H    6.422068   2.461612   3.681347   3.118146   2.704545
    33  O    3.712878   5.295038   3.575971   3.343851   3.914492
    34  O    2.185194   5.251958   5.311356   4.919698   5.204939
    35  Cl   2.354401   5.090896   4.833018   5.915752   5.519168
    36  H    2.768780   5.975116   5.721039   5.196060   5.638568
    37  H    4.502272   5.821668   4.061689   3.458254   4.235990
    38  H    3.384530   5.852643   4.331682   4.198182   4.706519
    39  H    2.846376   5.563986   5.963599   5.479389   5.738068
    40  H    4.541197   9.053284   9.032141   9.346451   9.386368
    41  H    3.293100   7.641925   7.228165   7.864337   7.800611
    42  O    4.226123   8.406004   7.313203   7.614892   7.874819
    43  H    4.550976   8.405295   7.067719   7.288509   7.635441
    44  H    3.255223   3.014396   3.451911   2.800020   2.951030
    45  H    2.468940   2.735737   2.284706   3.264259   2.812263
    46  H    2.532966   3.500382   2.455491   2.562713   2.709209
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159793   0.000000
    23  C    1.527729   1.087820   0.000000
    24  H    2.185644   1.758884   1.081142   0.000000
    25  O    2.834855   3.622743   2.984902   2.331171   0.000000
    26  C    1.545761   2.809167   2.537602   2.793674   2.392723
    27  H    2.144262   2.966585   2.653897   3.666732   4.922199
    28  N    2.540281   4.021897   3.835490   4.233941   3.572182
    29  C    2.587703   3.724049   3.259422   2.989002   1.308322
    30  O    3.666294   4.851944   4.455993   4.173114   2.203028
    31  H    3.773985   4.522950   3.900396   3.138418   0.960253
    32  H    2.151251   1.754634   1.085299   1.753534   3.795740
    33  O    4.571153   5.258439   5.576474   6.281799   6.269397
    34  O    4.613344   5.003101   5.232023   5.263042   4.304359
    35  Cl   5.245722   7.063799   6.658967   6.862566   5.381559
    36  H    5.249951   5.469761   5.838064   5.961397   5.208361
    37  H    4.988006   5.310745   5.793196   6.542632   6.784460
    38  H    5.175316   5.904711   6.207812   6.807543   6.515518
    39  H    4.950430   5.118979   5.353643   5.205328   4.147666
    40  H    8.846439   9.855950   9.818057   9.723824   7.931381
    41  H    7.524702   8.897993   8.758765   8.877274   7.256653
    42  O    8.001132   9.031966   9.168202   9.512424   8.423205
    43  H    7.930491   8.877264   9.081606   9.522198   8.654051
    44  H    2.153922   2.456396   2.606455   2.842402   2.814179
    45  H    2.653219   4.508430   4.130979   4.572648   3.866527
    46  H    2.877076   4.041988   4.076077   4.653681   4.388428
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472380   0.000000
    28  N    1.469237   3.907298   0.000000
    29  C    1.520384   4.702858   2.395821   0.000000
    30  O    2.396161   5.703288   2.652759   1.207713   0.000000
    31  H    3.224207   5.849854   4.244350   1.865173   2.277583
    32  H    3.476373   2.414624   4.653428   4.193461   5.393558
    33  O    3.922843   4.837528   2.932136   5.143912   5.315175
    34  O    3.123366   6.248845   2.906248   3.231458   2.916864
    35  Cl   4.312012   6.416370   3.148525   4.251379   3.619425
    36  H    3.838028   6.683464   3.476281   4.143386   3.858200
    37  H    4.444979   5.068517   3.676720   5.734152   5.991305
    38  H    4.286917   5.682031   3.170776   5.306827   5.266489
    39  H    3.482864   6.734928   3.590748   3.278603   2.940633
    40  H    7.363849  10.449294   6.542648   6.880966   5.779003
    41  H    6.222454   8.823525   5.062204   6.050544   5.089155
    42  O    6.774030   8.899067   5.495130   7.125272   6.452073
    43  H    6.803848   8.626746   5.505674   7.351475   6.816046
    44  H    1.088106   3.867514   2.062163   2.080980   2.857293
    45  H    2.051684   3.758303   1.009457   2.801860   3.031029
    46  H    2.059170   3.782307   1.015654   3.268289   3.570053
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.662318   0.000000
    33  O    6.996042   6.251009   0.000000
    34  O    4.646312   6.286910   3.823510   0.000000
    35  Cl   5.598730   7.367614   4.733767   4.536081   0.000000
    36  H    5.580725   6.871290   3.612255   0.954571   5.030575
    37  H    7.545968   6.431247   0.952288   4.222130   5.676567
    38  H    7.148965   6.966530   0.957235   3.513208   4.472819
    39  H    4.357802   6.435937   4.726548   0.954537   5.174635
    40  H    7.775138  10.818654   7.162265   5.051172   5.105287
    41  H    7.310983   9.644310   5.591205   4.700365   3.011999
    42  O    8.713105  10.035776   4.550426   4.895543   4.553693
    43  H    9.038164   9.905729   4.059183   5.082299   4.936896
    44  H    3.611316   3.644969   3.786578   2.649060   5.027880
    45  H    4.507424   4.785690   3.363804   3.833256   2.724382
    46  H    5.122795   4.842579   1.963806   3.038479   3.688495
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.867935   0.000000
    38  H    3.178196   1.529606   0.000000
    39  H    1.537884   5.059956   4.446137   0.000000
    40  H    5.056971   7.774408   6.347173   5.199197   0.000000
    41  H    4.796530   6.365608   4.849086   5.240937   2.514215
    42  O    4.503874   5.064807   3.632397   5.628637   3.942752
    43  H    4.599863   4.472211   3.161077   5.884997   4.860720
    44  H    3.250324   4.118336   4.129785   2.923682   7.405361
    45  H    4.405336   4.185556   3.649619   4.507219   6.892125
    46  H    3.348434   2.679360   2.362967   3.841723   6.847067
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.647463   0.000000
    43  H    3.493730   0.960314   0.000000
    44  H    6.510583   6.780850   6.760780   0.000000
    45  H    5.144834   5.762672   5.781836   2.901186   0.000000
    46  H    5.308876   5.236942   5.078738   2.274029   1.626739
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.27D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.978083   -0.373897    0.290484
      2          6           0       -4.279475   -0.883212   -0.367263
      3          6           0       -5.537083   -0.395055    0.343253
      4          1           0       -5.493272   -0.604783    1.407999
      5          1           0       -6.401971   -0.910448   -0.062358
      6          1           0       -5.688063    0.669514    0.211420
      7          6           0       -4.334603   -0.598690   -1.865060
      8          1           0       -3.457810   -0.962188   -2.394487
      9          1           0       -4.429635    0.465790   -2.061113
     10          1           0       -5.197492   -1.090646   -2.301048
     11          6           0       -2.607240    1.056068   -0.037769
     12          8           0       -1.502962    1.388188   -0.397936
     13          7           0       -1.821746   -1.235217   -0.018664
     14          1           0       -1.872725   -2.058055    0.562633
     15          1           0       -1.881504   -1.560778   -0.972458
     16         29           0       -0.013910   -0.355675    0.225131
     17          1           0        4.528523   -0.102678    1.061447
     18          1           0        3.644853    2.201014    1.227322
     19          1           0        3.986891    2.472437   -0.477667
     20          6           0        4.288861    1.912410    0.404302
     21          6           0        4.277863    0.409325    0.134466
     22          1           0        5.137051    0.625099   -1.835291
     23          6           0        5.341052    0.084713   -0.913490
     24          1           0        5.393164   -0.970801   -1.141620
     25          8           0        3.685474   -2.326076   -0.316161
     26          6           0        2.879945   -0.073023   -0.315582
     27          1           0        5.296893    2.221245    0.660183
     28          7           0        1.753490    0.606313    0.338833
     29          6           0        2.632130   -1.565311   -0.163163
     30          8           0        1.534724   -2.021719    0.051229
     31          1           0        3.430751   -3.248992   -0.242483
     32          1           0        6.315618    0.400267   -0.554990
     33          8           0        0.723222    3.193039   -0.580307
     34          8           0        0.229936   -0.343871   -1.946383
     35         17           0       -0.338588   -0.194183    2.551439
     36          1           0       -0.286066    0.276124   -2.456828
     37          1           0        0.894924    3.777109   -1.312587
     38          1           0       -0.184606    2.903479   -0.671431
     39          1           0        0.367935   -1.115344   -2.491292
     40          1           0       -4.237074   -1.961710   -0.230937
     41          1           0       -3.101846   -0.389041    1.368828
     42          8           0       -3.581631    1.908125    0.143308
     43          1           0       -3.281397    2.800529   -0.045582
     44          1           0        2.777305    0.114807   -1.382428
     45          1           0        1.926523    0.698724    1.329047
     46          1           0        1.639898    1.545864   -0.029805
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4888904      0.1492564      0.1403116
 Leave Link  202 at Fri Jun 11 21:16:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2604.2805769300 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3114
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.68D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     212
 GePol: Fraction of low-weight points (<1% of avg)   =       6.81%
 GePol: Cavity surface area                          =    411.255 Ang**2
 GePol: Cavity volume                                =    453.808 Ang**3
 Leave Link  301 at Fri Jun 11 21:16:57 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.30D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   666   666   669   669   669 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Fri Jun 11 21:16:58 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jun 11 21:16:59 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-8523.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999956    0.009384    0.000310   -0.000144 Ang=   1.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73198096263    
 Leave Link  401 at Fri Jun 11 21:17:07 2021, MaxMem=  4294967296 cpu:       125.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29090988.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   3093.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.96D-15 for   2589    585.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.77D-15 for    185.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.93D-09 for   3010   2384.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.10D-15 for    185.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.40D-15 for   2589    585.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    195.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.48D-16 for   2985   1284.
 E= -3057.96433868287    
 DIIS: error= 3.23D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96433868287     IErMin= 1 ErrMin= 3.23D-04
 ErrMax= 3.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 RMSDP=4.08D-04 MaxDP=7.22D-02              OVMax= 3.46D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.08D-04    CP:  1.00D+00
 E= -3057.96480606020     Delta-E=       -0.000467377330 Rises=F Damp=F
 DIIS: error= 7.50D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96480606020     IErMin= 2 ErrMin= 7.50D-05
 ErrMax= 7.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-05 BMatP= 1.32D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D+00 0.111D+01
 Coeff:     -0.113D+00 0.111D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.98D-05 MaxDP=7.10D-03 DE=-4.67D-04 OVMax= 9.89D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.05D-05    CP:  1.00D+00  1.10D+00
 E= -3057.96482268112     Delta-E=       -0.000016620918 Rises=F Damp=F
 DIIS: error= 9.77D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96482268112     IErMin= 2 ErrMin= 7.50D-05
 ErrMax= 9.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 4.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.745D-01 0.556D+00 0.519D+00
 Coeff:     -0.745D-01 0.556D+00 0.519D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=3.57D-03 DE=-1.66D-05 OVMax= 6.78D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  1.00D+00  1.09D+00  9.30D-01
 E= -3057.96482740455     Delta-E=       -0.000004723433 Rises=F Damp=F
 DIIS: error= 2.93D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96482740455     IErMin= 4 ErrMin= 2.93D-05
 ErrMax= 2.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 3.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-02-0.242D-01 0.198D+00 0.829D+00
 Coeff:     -0.334D-02-0.242D-01 0.198D+00 0.829D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.77D-06 MaxDP=6.22D-04 DE=-4.72D-06 OVMax= 3.38D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.36D-06    CP:  1.00D+00  1.09D+00  9.76D-01  9.58D-01
 E= -3057.96482806352     Delta-E=       -0.000000658970 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96482806352     IErMin= 5 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-07 BMatP= 2.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-02-0.532D-01 0.615D-01 0.414D+00 0.574D+00
 Coeff:      0.357D-02-0.532D-01 0.615D-01 0.414D+00 0.574D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.70D-04 DE=-6.59D-07 OVMax= 2.13D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  1.00D+00  1.09D+00  9.92D-01  9.83D-01  9.87D-01
 E= -3057.96482822476     Delta-E=       -0.000000161241 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96482822476     IErMin= 6 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 4.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-02-0.208D-01-0.197D-01-0.111D-01 0.268D+00 0.781D+00
 Coeff:      0.250D-02-0.208D-01-0.197D-01-0.111D-01 0.268D+00 0.781D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.73D-04 DE=-1.61D-07 OVMax= 2.74D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.42D-07    CP:  1.00D+00  1.09D+00  1.00D+00  1.03D+00  9.88D-01
                    CP:  1.48D+00
 E= -3057.96482836541     Delta-E=       -0.000000140643 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96482836541     IErMin= 7 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-08 BMatP= 1.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-03 0.136D-01-0.302D-01-0.166D+00-0.116D+00 0.274D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.500D-03 0.136D-01-0.302D-01-0.166D+00-0.116D+00 0.274D+00
 Coeff:      0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.09D-07 MaxDP=1.07D-04 DE=-1.41D-07 OVMax= 3.64D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.73D-07    CP:  1.00D+00  1.09D+00  1.00D+00  1.03D+00  1.06D+00
                    CP:  1.87D+00  1.50D+00
 E= -3057.96482851737     Delta-E=       -0.000000151961 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96482851737     IErMin= 8 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 8.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-02 0.219D-01 0.116D-01-0.197D-01-0.243D+00-0.588D+00
 Coeff-Com:  0.181D+00 0.164D+01
 Coeff:     -0.228D-02 0.219D-01 0.116D-01-0.197D-01-0.243D+00-0.588D+00
 Coeff:      0.181D+00 0.164D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=1.80D-04 DE=-1.52D-07 OVMax= 6.38D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.09D-07    CP:  1.00D+00  1.09D+00  9.96D-01  1.03D+00  1.18D+00
                    CP:  2.30D+00  2.25D+00  2.49D+00
 E= -3057.96482872049     Delta-E=       -0.000000203117 Rises=F Damp=F
 DIIS: error= 8.62D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96482872049     IErMin= 9 ErrMin= 8.62D-06
 ErrMax= 8.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 5.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-03-0.750D-02 0.296D-01 0.151D+00 0.385D-01-0.410D+00
 Coeff-Com: -0.943D+00 0.440D+00 0.170D+01
 Coeff:     -0.142D-03-0.750D-02 0.296D-01 0.151D+00 0.385D-01-0.410D+00
 Coeff:     -0.943D+00 0.440D+00 0.170D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=1.88D-04 DE=-2.03D-07 OVMax= 8.60D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.00D+00  1.09D+00  9.92D-01  1.04D+00  1.20D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  2.24D+00
 E= -3057.96482887091     Delta-E=       -0.000000150423 Rises=F Damp=F
 DIIS: error= 2.91D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96482887091     IErMin=10 ErrMin= 2.91D-06
 ErrMax= 2.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-09 BMatP= 2.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.852D-03-0.125D-01 0.760D-02 0.697D-01 0.107D+00 0.430D-01
 Coeff-Com: -0.451D+00-0.432D+00 0.714D+00 0.953D+00
 Coeff:      0.852D-03-0.125D-01 0.760D-02 0.697D-01 0.107D+00 0.430D-01
 Coeff:     -0.451D+00-0.432D+00 0.714D+00 0.953D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.98D-07 MaxDP=8.58D-05 DE=-1.50D-07 OVMax= 3.59D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.12D-07    CP:  1.00D+00  1.09D+00  9.93D-01  1.04D+00  1.22D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  2.84D+00  1.47D+00
 E= -3057.96482889165     Delta-E=       -0.000000020744 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96482889165     IErMin=11 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-10 BMatP= 6.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.870D-03-0.171D-02-0.616D-02 0.911D-02 0.399D-01
 Coeff-Com:  0.475D-01-0.901D-01-0.950D-01 0.100D+00 0.997D+00
 Coeff:      0.128D-03-0.870D-03-0.171D-02-0.616D-02 0.911D-02 0.399D-01
 Coeff:      0.475D-01-0.901D-01-0.950D-01 0.100D+00 0.997D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=2.05D-05 DE=-2.07D-08 OVMax= 3.93D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.92D-08    CP:  1.00D+00  1.09D+00  9.92D-01  1.04D+00  1.24D+00
                    CP:  2.81D+00  3.00D+00  3.00D+00  2.94D+00  1.55D+00
                    CP:  1.09D+00
 E= -3057.96482889334     Delta-E=       -0.000000001683 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96482889334     IErMin=12 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-10 BMatP= 8.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03 0.223D-02-0.191D-02-0.149D-01-0.198D-01 0.416D-02
 Coeff-Com:  0.102D+00 0.610D-01-0.171D+00-0.162D+00 0.314D+00 0.887D+00
 Coeff:     -0.128D-03 0.223D-02-0.191D-02-0.149D-01-0.198D-01 0.416D-02
 Coeff:      0.102D+00 0.610D-01-0.171D+00-0.162D+00 0.314D+00 0.887D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.67D-08 MaxDP=2.01D-05 DE=-1.68D-09 OVMax= 1.46D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.53D-08    CP:  1.00D+00  1.09D+00  9.92D-01  1.04D+00  1.23D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  2.96D+00  1.57D+00
                    CP:  1.17D+00  1.33D+00
 E= -3057.96482889395     Delta-E=       -0.000000000613 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96482889395     IErMin=13 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 5.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-04 0.717D-03 0.610D-03 0.171D-02-0.803D-02-0.167D-01
 Coeff-Com: -0.144D-01 0.505D-01 0.325D-01-0.705D-01-0.494D+00 0.863D-01
 Coeff-Com:  0.143D+01
 Coeff:     -0.815D-04 0.717D-03 0.610D-03 0.171D-02-0.803D-02-0.167D-01
 Coeff:     -0.144D-01 0.505D-01 0.325D-01-0.705D-01-0.494D+00 0.863D-01
 Coeff:      0.143D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.16D-05 DE=-6.13D-10 OVMax= 2.22D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.10D-08    CP:  1.00D+00  1.09D+00  9.93D-01  1.04D+00  1.23D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  2.97D+00  1.59D+00
                    CP:  1.28D+00  1.74D+00  1.82D+00
 E= -3057.96482889531     Delta-E=       -0.000000001364 Rises=F Damp=F
 DIIS: error= 8.49D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96482889531     IErMin=14 ErrMin= 8.49D-07
 ErrMax= 8.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 3.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03-0.249D-02 0.285D-02 0.197D-01 0.224D-01-0.161D-01
 Coeff-Com: -0.133D+00-0.599D-01 0.242D+00 0.173D+00-0.716D+00-0.111D+01
 Coeff-Com:  0.869D+00 0.171D+01
 Coeff:      0.118D-03-0.249D-02 0.285D-02 0.197D-01 0.224D-01-0.161D-01
 Coeff:     -0.133D+00-0.599D-01 0.242D+00 0.173D+00-0.716D+00-0.111D+01
 Coeff:      0.869D+00 0.171D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.23D-05 DE=-1.36D-09 OVMax= 4.35D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.43D-08    CP:  1.00D+00  1.09D+00  9.94D-01  1.04D+00  1.23D+00
                    CP:  2.85D+00  3.00D+00  3.00D+00  2.98D+00  1.62D+00
                    CP:  1.45D+00  2.45D+00  3.00D+00  2.99D+00
 E= -3057.96482889690     Delta-E=       -0.000000001583 Rises=F Damp=F
 DIIS: error= 4.76D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96482889690     IErMin=15 ErrMin= 4.76D-07
 ErrMax= 4.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03-0.207D-02 0.129D-02 0.101D-01 0.209D-01 0.196D-02
 Coeff-Com: -0.638D-01-0.808D-01 0.121D+00 0.161D+00-0.546D-01-0.726D+00
 Coeff-Com: -0.577D+00 0.100D+01 0.118D+01
 Coeff:      0.135D-03-0.207D-02 0.129D-02 0.101D-01 0.209D-01 0.196D-02
 Coeff:     -0.638D-01-0.808D-01 0.121D+00 0.161D+00-0.546D-01-0.726D+00
 Coeff:     -0.577D+00 0.100D+01 0.118D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=2.01D-05 DE=-1.58D-09 OVMax= 4.01D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  1.00D+00  1.09D+00  9.95D-01  1.04D+00  1.23D+00
                    CP:  2.85D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
 E= -3057.96482889746     Delta-E=       -0.000000000567 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96482889746     IErMin=16 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.568D-05 0.311D-03-0.586D-03-0.376D-02-0.241D-02 0.635D-02
 Coeff-Com:  0.261D-01-0.539D-03-0.477D-01-0.156D-01 0.213D+00 0.187D+00
 Coeff-Com: -0.404D+00-0.318D+00 0.263D+00 0.110D+01
 Coeff:     -0.568D-05 0.311D-03-0.586D-03-0.376D-02-0.241D-02 0.635D-02
 Coeff:      0.261D-01-0.539D-03-0.477D-01-0.156D-01 0.213D+00 0.187D+00
 Coeff:     -0.404D+00-0.318D+00 0.263D+00 0.110D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.12D-08 MaxDP=7.10D-06 DE=-5.67D-10 OVMax= 1.51D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.38D-08    CP:  1.00D+00  1.09D+00  9.96D-01  1.04D+00  1.23D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.39D+00
 E= -3057.96482889764     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 3.79D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96482889764     IErMin=17 ErrMin= 3.79D-08
 ErrMax= 3.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-04 0.329D-03-0.357D-03-0.250D-02-0.290D-02 0.198D-02
 Coeff-Com:  0.171D-01 0.758D-02-0.309D-01-0.224D-01 0.915D-01 0.150D+00
 Coeff-Com: -0.998D-01-0.236D+00-0.185D-01 0.452D+00 0.692D+00
 Coeff:     -0.154D-04 0.329D-03-0.357D-03-0.250D-02-0.290D-02 0.198D-02
 Coeff:      0.171D-01 0.758D-02-0.309D-01-0.224D-01 0.915D-01 0.150D+00
 Coeff:     -0.998D-01-0.236D+00-0.185D-01 0.452D+00 0.692D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=1.28D-06 DE=-1.73D-10 OVMax= 1.83D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.01D-09    CP:  1.00D+00  1.09D+00  9.96D-01  1.04D+00  1.23D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.43D+00  1.16D+00
 E= -3057.96482889785     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 3.79D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96482889785     IErMin=17 ErrMin= 3.79D-08
 ErrMax= 3.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-13 BMatP= 2.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-05-0.659D-05 0.468D-04 0.249D-03 0.125D-03-0.111D-02
 Coeff-Com: -0.153D-02 0.921D-03 0.373D-02-0.807D-03-0.229D-01-0.910D-02
 Coeff-Com:  0.561D-01 0.145D-01-0.482D-01-0.108D+00 0.939D-01 0.102D+01
 Coeff:     -0.107D-05-0.659D-05 0.468D-04 0.249D-03 0.125D-03-0.111D-02
 Coeff:     -0.153D-02 0.921D-03 0.373D-02-0.807D-03-0.229D-01-0.910D-02
 Coeff:      0.561D-01 0.145D-01-0.482D-01-0.108D+00 0.939D-01 0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.41D-09 MaxDP=8.45D-07 DE=-2.16D-10 OVMax= 5.75D-07

 Error on total polarization charges =  0.01707
 SCF Done:  E(UBHandHLYP) =  -3057.96482890     A.U. after   18 cycles
            NFock= 18  Conv=0.54D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053153951371D+03 PE=-1.244449406580D+04 EE= 3.729094708597D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Fri Jun 11 21:30:00 2021, MaxMem=  4294967296 cpu:     12199.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.95308608D+02


 **** Warning!!: The largest beta MO coefficient is  0.96008778D+02

 Leave Link  801 at Fri Jun 11 21:30:00 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Fri Jun 11 21:30:02 2021, MaxMem=  4294967296 cpu:        39.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jun 11 21:30:02 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     249
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jun 11 21:52:14 2021, MaxMem=  4294967296 cpu:     20936.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.72D+02 2.67D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.52D+01 4.56D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.12D-01 1.18D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.33D-03 6.51D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.71D-05 5.65D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.56D-07 3.41D-05.
    115 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 3.20D-09 4.16D-06.
     38 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 3.12D-11 3.60D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.99D-13 3.10D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.57D-15 4.20D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 2.20D-15 2.10D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 1.42D-14 5.77D-09.
      3 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 3.43D-15 3.39D-09.
      3 vectors produced by pass 13 Test12= 1.10D-13 1.00D-09 XBig12= 6.78D-15 3.74D-09.
      1 vectors produced by pass 14 Test12= 1.10D-13 1.00D-09 XBig12= 1.44D-15 2.03D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension  1000 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jun 12 00:05:25 2021, MaxMem=  4294967296 cpu:    127774.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     249
 Leave Link  701 at Sat Jun 12 00:05:50 2021, MaxMem=  4294967296 cpu:       391.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jun 12 00:05:50 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jun 12 00:19:06 2021, MaxMem=  4294967296 cpu:     12731.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-6.76954552D-01-5.34599346D-01-4.96509401D+00
 Polarizability= 2.65230361D+02 3.89783286D+00 2.27357091D+02
                -8.38346032D+00 1.00341813D+00 2.20014362D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006841    0.000019099   -0.000007816
      2        6          -0.000004914   -0.000000908    0.000000327
      3        6           0.000001722   -0.000001511   -0.000006018
      4        1           0.000000632   -0.000003354   -0.000005826
      5        1           0.000001095   -0.000003060   -0.000004012
      6        1           0.000000190   -0.000000573   -0.000002849
      7        6           0.000010487   -0.000013172   -0.000011190
      8        1          -0.000049477   -0.000012747    0.000023093
      9        1           0.000003642   -0.000000952   -0.000007456
     10        1          -0.000001393   -0.000002966   -0.000005572
     11        6          -0.000002321    0.000015373    0.000027834
     12        8           0.000010355    0.000015445   -0.000042368
     13        7           0.000015038   -0.000029949   -0.000041284
     14        1           0.000022682   -0.000035805   -0.000003459
     15        1           0.000054502    0.000029865    0.000018972
     16       29           0.000004228    0.000004259   -0.000006624
     17        1          -0.000009714    0.000009794    0.000018964
     18        1           0.000000507   -0.000004891    0.000013420
     19        1           0.000001488   -0.000009069   -0.000016710
     20        6           0.000000068    0.000005957    0.000001966
     21        6          -0.000005734   -0.000008489   -0.000005168
     22        1          -0.000003264    0.000006026    0.000007452
     23        6          -0.000004211   -0.000002790    0.000007475
     24        1           0.000000909   -0.000000352    0.000002829
     25        8           0.000000433   -0.000000194   -0.000010833
     26        6           0.000010532   -0.000016235   -0.000030070
     27        1           0.000000595    0.000001739    0.000002584
     28        7          -0.000030788    0.000019055   -0.000012918
     29        6          -0.000012110    0.000036589    0.000037549
     30        8          -0.000029257    0.000004309   -0.000006893
     31        1          -0.000003430   -0.000008310   -0.000008696
     32        1           0.000000536    0.000001537    0.000005664
     33        8           0.000003642   -0.000004031    0.000006102
     34        8          -0.000008028   -0.000017582   -0.000039359
     35       17           0.000012082   -0.000019481    0.000048993
     36        1          -0.000024011    0.000005537    0.000007846
     37        1          -0.000002371    0.000001025    0.000001514
     38        1          -0.000011883    0.000009944    0.000006511
     39        1           0.000017986   -0.000010675    0.000031371
     40        1          -0.000001391    0.000013111    0.000010181
     41        1           0.000000096    0.000016082   -0.000013266
     42        8           0.000003018   -0.000024657   -0.000002200
     43        1           0.000006946    0.000000717    0.000007958
     44        1           0.000001376    0.000015438   -0.000002163
     45        1           0.000018020   -0.000002385    0.000003766
     46        1           0.000008331    0.000003236    0.000000377
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000054502 RMS     0.000015735
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jun 12 00:19:06 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000131088 RMS     0.000023112
 Search for a local minimum.
 Step number   3 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23112D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.77D-06 DEPred=-4.86D-06 R= 7.75D-01
 TightC=F SS=  1.41D+00  RLast= 8.19D-02 DXNew= 6.6066D-01 2.4574D-01
 Trust test= 7.75D-01 RLast= 8.19D-02 DXMaxT set to 3.93D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00027   0.00072   0.00099   0.00112   0.00162
     Eigenvalues ---    0.00178   0.00185   0.00205   0.00215   0.00282
     Eigenvalues ---    0.00297   0.00319   0.00338   0.00405   0.00472
     Eigenvalues ---    0.00665   0.00718   0.00772   0.00932   0.01231
     Eigenvalues ---    0.01320   0.01560   0.01694   0.01926   0.01994
     Eigenvalues ---    0.02144   0.02360   0.02804   0.03177   0.03193
     Eigenvalues ---    0.03385   0.03636   0.03890   0.03903   0.03963
     Eigenvalues ---    0.04121   0.04315   0.04403   0.04543   0.04712
     Eigenvalues ---    0.04739   0.04771   0.04815   0.04838   0.04856
     Eigenvalues ---    0.04888   0.04915   0.04951   0.05070   0.05140
     Eigenvalues ---    0.05199   0.05397   0.05853   0.05993   0.06271
     Eigenvalues ---    0.06677   0.07092   0.07782   0.08074   0.08337
     Eigenvalues ---    0.09519   0.10208   0.10414   0.11535   0.12655
     Eigenvalues ---    0.12679   0.12993   0.13104   0.13528   0.13800
     Eigenvalues ---    0.14117   0.14238   0.14630   0.14995   0.15175
     Eigenvalues ---    0.15378   0.15863   0.16120   0.16130   0.16530
     Eigenvalues ---    0.17571   0.18656   0.19130   0.19538   0.19670
     Eigenvalues ---    0.20420   0.20953   0.22760   0.24770   0.25783
     Eigenvalues ---    0.26032   0.28298   0.28975   0.30683   0.31225
     Eigenvalues ---    0.32032   0.32143   0.34221   0.34412   0.34760
     Eigenvalues ---    0.34784   0.34934   0.34940   0.34946   0.35141
     Eigenvalues ---    0.35264   0.35308   0.35494   0.35564   0.35783
     Eigenvalues ---    0.36038   0.36145   0.36403   0.36467   0.36529
     Eigenvalues ---    0.38302   0.41057   0.44957   0.46994   0.47108
     Eigenvalues ---    0.47571   0.48048   0.48753   0.54760   0.55049
     Eigenvalues ---    0.55080   0.57049   0.57277   0.57995   0.71747
     Eigenvalues ---    0.86637   0.88540
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-3.82872855D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  9.79D-05 SmlDif=  1.00D-05
 RMS Error=  0.1183194327D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.83600    0.16597   -0.00197
 Iteration  1 RMS(Cart)=  0.00511632 RMS(Int)=  0.00000796
 Iteration  2 RMS(Cart)=  0.00001183 RMS(Int)=  0.00000184
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000184
 ITry= 1 IFail=0 DXMaxC= 2.09D-02 DCOld= 1.00D+10 DXMaxT= 3.93D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91879  -0.00005  -0.00005   0.00025   0.00020   2.91899
    R2        2.85972  -0.00002   0.00004  -0.00014  -0.00010   2.85962
    R3        2.78666  -0.00005   0.00002   0.00008   0.00010   2.78676
    R4        2.05135  -0.00001   0.00006  -0.00022  -0.00016   2.05119
    R5        2.88126   0.00000   0.00002  -0.00009  -0.00007   2.88119
    R6        2.88292  -0.00001   0.00000   0.00005   0.00005   2.88298
    R7        2.05585   0.00002  -0.00001   0.00001   0.00000   2.05585
    R8        2.05241   0.00000   0.00000  -0.00002  -0.00001   2.05240
    R9        2.05118   0.00000   0.00000   0.00000   0.00000   2.05119
   R10        2.04709   0.00000  -0.00001   0.00002   0.00002   2.04711
   R11        2.05380   0.00002  -0.00001   0.00005   0.00004   2.05385
   R12        2.05328   0.00000  -0.00002   0.00006   0.00004   2.05332
   R13        2.04988   0.00000   0.00001  -0.00003  -0.00002   2.04986
   R14        2.28294   0.00000   0.00004  -0.00011  -0.00006   2.28287
   R15        2.46986   0.00002  -0.00008   0.00019   0.00011   2.46996
   R16        3.83059  -0.00001  -0.00041  -0.00130  -0.00172   3.82887
   R17        1.90625  -0.00003   0.00000  -0.00005  -0.00005   1.90620
   R18        1.90786  -0.00001  -0.00001  -0.00004  -0.00005   1.90781
   R19        3.82701   0.00006  -0.00015   0.00092   0.00078   3.82779
   R20        3.80865   0.00004  -0.00004   0.00034   0.00030   3.80895
   R21        4.12942   0.00000   0.00018  -0.00236  -0.00219   4.12723
   R22        4.44917   0.00005   0.00033  -0.00040  -0.00007   4.44911
   R23        2.05648   0.00002  -0.00002   0.00010   0.00008   2.05656
   R24        2.04876   0.00001  -0.00001   0.00003   0.00002   2.04878
   R25        2.05510   0.00002  -0.00001   0.00007   0.00007   2.05517
   R26        2.88590   0.00001  -0.00001   0.00007   0.00006   2.88596
   R27        2.05014   0.00000   0.00000   0.00000   0.00000   2.05014
   R28        2.88699   0.00000   0.00000  -0.00001  -0.00001   2.88698
   R29        2.92106   0.00002  -0.00008   0.00016   0.00008   2.92115
   R30        2.05568  -0.00001   0.00000  -0.00001  -0.00001   2.05567
   R31        2.04306   0.00000   0.00001  -0.00005  -0.00004   2.04302
   R32        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R33        2.47237   0.00000   0.00001   0.00006   0.00007   2.47244
   R34        1.81462  -0.00001   0.00000  -0.00002  -0.00002   1.81460
   R35        2.77646   0.00005   0.00003  -0.00011  -0.00008   2.77638
   R36        2.87311   0.00002   0.00002  -0.00002   0.00000   2.87311
   R37        2.05622   0.00000  -0.00001  -0.00001  -0.00002   2.05620
   R38        1.90760   0.00000  -0.00001   0.00002   0.00001   1.90761
   R39        1.91931   0.00000   0.00001  -0.00001   0.00000   1.91930
   R40        2.28225  -0.00003  -0.00001  -0.00004  -0.00006   2.28219
   R41        1.79956   0.00000   0.00000  -0.00001  -0.00001   1.79956
   R42        1.80891  -0.00001   0.00000   0.00002   0.00001   1.80893
   R43        3.71106   0.00000  -0.00024  -0.00009  -0.00033   3.71072
   R44        1.80388  -0.00002   0.00000   0.00000   0.00000   1.80387
   R45        1.80381  -0.00003   0.00000  -0.00002  -0.00002   1.80380
   R46        1.81473  -0.00001   0.00001  -0.00003  -0.00002   1.81471
    A1        2.01053   0.00000   0.00038  -0.00171  -0.00134   2.00919
    A2        1.95932  -0.00004   0.00012  -0.00046  -0.00034   1.95898
    A3        1.89903   0.00003  -0.00007   0.00022   0.00015   1.89918
    A4        1.89050   0.00002  -0.00004   0.00057   0.00052   1.89103
    A5        1.83030   0.00000  -0.00031   0.00115   0.00084   1.83114
    A6        1.86451   0.00000  -0.00014   0.00050   0.00036   1.86487
    A7        1.97246   0.00005  -0.00003   0.00008   0.00006   1.97252
    A8        1.96822  -0.00009   0.00016  -0.00066  -0.00050   1.96771
    A9        1.81388   0.00000  -0.00004   0.00017   0.00013   1.81401
   A10        1.94766   0.00003  -0.00001   0.00002   0.00001   1.94767
   A11        1.86622  -0.00002  -0.00005   0.00015   0.00010   1.86632
   A12        1.88528   0.00002  -0.00006   0.00032   0.00026   1.88554
   A13        1.94094   0.00000   0.00000  -0.00004  -0.00004   1.94090
   A14        1.90823   0.00000  -0.00001   0.00003   0.00002   1.90825
   A15        1.95291   0.00000   0.00001  -0.00002  -0.00001   1.95290
   A16        1.88262   0.00000  -0.00002   0.00006   0.00005   1.88266
   A17        1.89094   0.00000   0.00001  -0.00002  -0.00001   1.89093
   A18        1.88609   0.00000   0.00000  -0.00001  -0.00001   1.88608
   A19        1.96788  -0.00005   0.00005  -0.00014  -0.00009   1.96779
   A20        1.94231   0.00001   0.00002  -0.00015  -0.00012   1.94218
   A21        1.91640   0.00002  -0.00006   0.00026   0.00020   1.91660
   A22        1.88634   0.00001   0.00002  -0.00019  -0.00017   1.88617
   A23        1.86949   0.00003  -0.00004   0.00026   0.00022   1.86971
   A24        1.87781  -0.00001   0.00001  -0.00004  -0.00003   1.87778
   A25        2.15130  -0.00004  -0.00017   0.00048   0.00031   2.15161
   A26        1.98589   0.00002   0.00019  -0.00062  -0.00042   1.98547
   A27        2.14545   0.00002  -0.00003   0.00017   0.00014   2.14559
   A28        2.56850   0.00001  -0.00014  -0.00204  -0.00218   2.56633
   A29        1.89231  -0.00002   0.00004  -0.00055  -0.00050   1.89181
   A30        1.91770  -0.00003   0.00017  -0.00023  -0.00007   1.91764
   A31        2.00544   0.00003  -0.00033   0.00110   0.00076   2.00620
   A32        1.85290   0.00000   0.00010  -0.00042  -0.00032   1.85258
   A33        1.90711   0.00000  -0.00021  -0.00069  -0.00090   1.90621
   A34        1.88243   0.00003   0.00026   0.00067   0.00094   1.88337
   A35        1.55313   0.00001   0.00010   0.00076   0.00087   1.55399
   A36        1.59643   0.00001  -0.00041  -0.00009  -0.00051   1.59592
   A37        1.52641  -0.00003   0.00019  -0.00051  -0.00032   1.52609
   A38        1.60325   0.00001   0.00022  -0.00032  -0.00011   1.60315
   A39        1.88981   0.00000  -0.00002   0.00007   0.00005   1.88986
   A40        1.97345   0.00001  -0.00002   0.00008   0.00006   1.97351
   A41        1.87246   0.00000   0.00001  -0.00003  -0.00003   1.87243
   A42        1.94073   0.00000   0.00002  -0.00007  -0.00006   1.94067
   A43        1.87831   0.00000   0.00001  -0.00003  -0.00002   1.87828
   A44        1.90556   0.00000   0.00001  -0.00002  -0.00001   1.90555
   A45        1.88694   0.00001   0.00000   0.00004   0.00004   1.88698
   A46        1.90080  -0.00001   0.00001  -0.00001  -0.00001   1.90079
   A47        1.88546   0.00000   0.00002   0.00000   0.00002   1.88548
   A48        1.90215  -0.00001   0.00002  -0.00016  -0.00014   1.90201
   A49        1.94452  -0.00001   0.00004  -0.00025  -0.00021   1.94431
   A50        1.94265   0.00001  -0.00009   0.00038   0.00029   1.94295
   A51        1.92326   0.00000  -0.00001   0.00003   0.00002   1.92328
   A52        1.96680   0.00000  -0.00001   0.00008   0.00007   1.96686
   A53        1.91405   0.00000   0.00003  -0.00013  -0.00010   1.91396
   A54        1.89148   0.00000   0.00000  -0.00002  -0.00002   1.89147
   A55        1.87955   0.00000   0.00000  -0.00002  -0.00002   1.87954
   A56        1.88628   0.00000  -0.00001   0.00005   0.00004   1.88632
   A57        1.91381   0.00001  -0.00002   0.00001  -0.00001   1.91380
   A58        2.00358  -0.00006   0.00009  -0.00041  -0.00032   2.00326
   A59        2.00920  -0.00004   0.00007   0.00014   0.00021   2.00941
   A60        1.89326   0.00002  -0.00003   0.00012   0.00009   1.89335
   A61        1.85898   0.00010   0.00004  -0.00012  -0.00008   1.85890
   A62        1.85936   0.00000  -0.00012   0.00030   0.00018   1.85954
   A63        1.82590  -0.00002  -0.00008   0.00003  -0.00005   1.82585
   A64        2.01143   0.00013  -0.00011   0.00071   0.00060   2.01203
   A65        1.82281  -0.00003   0.00015  -0.00048  -0.00032   1.82248
   A66        1.89968  -0.00005   0.00009  -0.00027  -0.00017   1.89951
   A67        1.92605  -0.00003  -0.00001   0.00002   0.00000   1.92605
   A68        1.93030  -0.00004  -0.00011   0.00022   0.00011   1.93041
   A69        1.86557   0.00002   0.00001  -0.00031  -0.00031   1.86526
   A70        2.01284  -0.00004   0.00005  -0.00014  -0.00009   2.01275
   A71        2.13245   0.00000   0.00000   0.00007   0.00007   2.13252
   A72        2.13747   0.00004  -0.00005   0.00006   0.00001   2.13748
   A73        1.85806   0.00000   0.00000   0.00003   0.00003   1.85809
   A74        2.27292  -0.00001  -0.00016   0.00057   0.00042   2.27334
   A75        1.78816   0.00002  -0.00074   0.00019  -0.00055   1.78760
   A76        2.06528   0.00001   0.00098  -0.00265  -0.00168   2.06360
   A77        2.18837  -0.00003  -0.00003  -0.00170  -0.00174   2.18663
   A78        1.87321   0.00001   0.00001   0.00001   0.00001   1.87322
   A79        2.55007   0.00002  -0.00060   0.00217   0.00157   2.55164
   A80        1.92356   0.00002   0.00002   0.00007   0.00009   1.92365
   A81        2.76485   0.00003   0.00063  -0.00114  -0.00052   2.76434
   A82        3.19968   0.00002  -0.00020  -0.00041  -0.00061   3.19907
   A83        3.12966  -0.00002   0.00041  -0.00083  -0.00042   3.12924
   A84        3.19469   0.00002   0.00019   0.00012   0.00031   3.19499
   A85        3.06369  -0.00001   0.00219  -0.00303  -0.00084   3.06284
    D1       -1.37044  -0.00001   0.00022  -0.00156  -0.00134  -1.37179
    D2        0.85883   0.00000   0.00033  -0.00203  -0.00171   0.85712
    D3        2.89608  -0.00002   0.00032  -0.00188  -0.00156   2.89452
    D4        2.73803   0.00000  -0.00013  -0.00054  -0.00067   2.73736
    D5       -1.31589   0.00001  -0.00003  -0.00101  -0.00104  -1.31692
    D6        0.72137   0.00000  -0.00004  -0.00086  -0.00089   0.72047
    D7        0.67810   0.00001   0.00002  -0.00102  -0.00101   0.67709
    D8        2.90737   0.00002   0.00012  -0.00149  -0.00137   2.90600
    D9       -1.33856   0.00000   0.00011  -0.00134  -0.00123  -1.33979
   D10       -2.29340   0.00005  -0.00294   0.01171   0.00877  -2.28463
   D11        0.88270   0.00004  -0.00262   0.01051   0.00788   0.89058
   D12       -0.08317   0.00001  -0.00252   0.01025   0.00773  -0.07544
   D13        3.09293   0.00000  -0.00221   0.00905   0.00684   3.09977
   D14        1.90288   0.00002  -0.00285   0.01161   0.00877   1.91165
   D15       -1.20421   0.00000  -0.00254   0.01041   0.00788  -1.19633
   D16       -1.35750   0.00000   0.00009  -0.00702  -0.00693  -1.36443
   D17        0.66047  -0.00004   0.00032  -0.00796  -0.00764   0.65283
   D18        2.78669  -0.00001   0.00056  -0.00647  -0.00591   2.78078
   D19        2.68609   0.00002  -0.00046  -0.00488  -0.00533   2.68076
   D20       -1.57912  -0.00002  -0.00023  -0.00582  -0.00604  -1.58516
   D21        0.54709   0.00002   0.00001  -0.00432  -0.00431   0.54279
   D22        0.72277   0.00001  -0.00001  -0.00670  -0.00671   0.71606
   D23        2.74074  -0.00003   0.00022  -0.00764  -0.00742   2.73332
   D24       -1.41623   0.00000   0.00046  -0.00615  -0.00569  -1.42192
   D25       -0.90619  -0.00002   0.00014  -0.00135  -0.00121  -0.90740
   D26       -2.98322  -0.00002   0.00017  -0.00142  -0.00126  -2.98448
   D27        1.21114  -0.00002   0.00017  -0.00142  -0.00126   1.20988
   D28        3.13700   0.00003  -0.00004  -0.00053  -0.00058   3.13643
   D29        1.05998   0.00003  -0.00002  -0.00060  -0.00062   1.05935
   D30       -1.02884   0.00003  -0.00002  -0.00060  -0.00063  -1.02947
   D31        1.07898   0.00000   0.00006  -0.00102  -0.00096   1.07801
   D32       -0.99805   0.00000   0.00008  -0.00109  -0.00101  -0.99906
   D33       -3.08687   0.00000   0.00008  -0.00109  -0.00101  -3.08789
   D34        0.92509  -0.00004   0.00028  -0.00276  -0.00248   0.92261
   D35       -1.19787  -0.00002   0.00021  -0.00231  -0.00210  -1.19997
   D36        3.00815  -0.00003   0.00023  -0.00235  -0.00212   3.00603
   D37       -3.11585  -0.00001   0.00037  -0.00319  -0.00281  -3.11866
   D38        1.04437   0.00001   0.00030  -0.00274  -0.00243   1.04194
   D39       -1.03279   0.00000   0.00032  -0.00277  -0.00245  -1.03524
   D40       -1.06930  -0.00001   0.00028  -0.00280  -0.00252  -1.07182
   D41        3.09092   0.00001   0.00021  -0.00235  -0.00214   3.08878
   D42        1.01376   0.00000   0.00022  -0.00238  -0.00216   1.01160
   D43       -2.84943  -0.00001  -0.00412   0.00992   0.00580  -2.84363
   D44        0.25454   0.00001  -0.00446   0.01122   0.00676   0.26131
   D45        3.10213   0.00000  -0.00042   0.00153   0.00111   3.10325
   D46       -0.00509  -0.00001  -0.00011   0.00033   0.00022  -0.00486
   D47        2.40614   0.00000   0.00491  -0.01450  -0.00959   2.39655
   D48       -1.90809   0.00000   0.00024   0.00132   0.00157  -1.90652
   D49        1.15513  -0.00001   0.00245  -0.00174   0.00070   1.15583
   D50        2.24407   0.00001   0.00059   0.00179   0.00238   2.24645
   D51       -0.97589   0.00000   0.00279  -0.00128   0.00152  -0.97438
   D52        0.23714   0.00000   0.00043   0.00229   0.00272   0.23987
   D53       -2.98282  -0.00001   0.00264  -0.00078   0.00186  -2.98096
   D54       -2.84860   0.00002  -0.00004   0.00288   0.00284  -2.84576
   D55        1.29379  -0.00001  -0.00011   0.00282   0.00271   1.29650
   D56       -0.69410   0.00001  -0.00011   0.00352   0.00340  -0.69069
   D57        1.28321   0.00003   0.00045   0.00343   0.00389   1.28710
   D58       -0.85759  -0.00001   0.00038   0.00338   0.00376  -0.85383
   D59       -2.84547   0.00001   0.00038   0.00407   0.00445  -2.84102
   D60       -0.72974   0.00001   0.00015   0.00383   0.00399  -0.72576
   D61       -2.87054  -0.00002   0.00008   0.00378   0.00386  -2.86668
   D62        1.42476   0.00000   0.00008   0.00447   0.00455   1.42931
   D63       -0.97542   0.00001  -0.00021   0.00162   0.00141  -0.97401
   D64       -3.09133  -0.00001  -0.00024   0.00152   0.00128  -3.09005
   D65        1.20423   0.00000  -0.00036   0.00222   0.00186   1.20609
   D66        2.24408   0.00002  -0.00240   0.00465   0.00225   2.24634
   D67        0.12817   0.00000  -0.00243   0.00455   0.00212   0.13029
   D68       -1.85946   0.00002  -0.00255   0.00526   0.00270  -1.85675
   D69        1.27510   0.00000   0.00089  -0.00211  -0.00122   1.27389
   D70       -1.21958   0.00000  -0.00093   0.00601   0.00508  -1.21450
   D71       -1.81809   0.00002   0.00123  -0.00215  -0.00092  -1.81900
   D72        1.97041   0.00002  -0.00059   0.00597   0.00538   1.97580
   D73       -0.95314   0.00000  -0.00005   0.00034   0.00029  -0.95285
   D74       -3.01673   0.00001  -0.00007   0.00043   0.00036  -3.01638
   D75        1.11610   0.00000   0.00000   0.00023   0.00022   1.11632
   D76       -3.08347  -0.00001  -0.00002   0.00025   0.00023  -3.08324
   D77        1.13612   0.00000  -0.00004   0.00033   0.00029   1.13641
   D78       -1.01423   0.00000   0.00003   0.00013   0.00016  -1.01408
   D79        1.12983   0.00000  -0.00005   0.00034   0.00029   1.13013
   D80       -0.93376   0.00001  -0.00007   0.00042   0.00036  -0.93340
   D81       -3.08411   0.00000   0.00000   0.00022   0.00023  -3.08389
   D82       -3.09368   0.00000   0.00023  -0.00058  -0.00035  -3.09404
   D83        1.07441   0.00000   0.00024  -0.00063  -0.00039   1.07402
   D84       -1.02759   0.00000   0.00024  -0.00066  -0.00042  -1.02801
   D85       -1.03882   0.00000   0.00024  -0.00063  -0.00039  -1.03921
   D86        3.12927   0.00000   0.00025  -0.00069  -0.00043   3.12884
   D87        1.02728   0.00000   0.00026  -0.00072  -0.00046   1.02682
   D88        1.11265   0.00000   0.00025  -0.00081  -0.00056   1.11209
   D89       -1.00245   0.00000   0.00026  -0.00086  -0.00060  -1.00305
   D90       -3.10444   0.00000   0.00027  -0.00089  -0.00063  -3.10507
   D91        1.43709   0.00002   0.00019  -0.00147  -0.00128   1.43581
   D92       -0.73096  -0.00003   0.00000  -0.00106  -0.00107  -0.73203
   D93       -2.76908   0.00000   0.00008  -0.00127  -0.00119  -2.77027
   D94       -0.63303   0.00002   0.00015  -0.00137  -0.00122  -0.63425
   D95       -2.80108  -0.00004  -0.00004  -0.00097  -0.00100  -2.80209
   D96        1.44398  -0.00001   0.00004  -0.00117  -0.00113   1.44285
   D97       -2.76010   0.00002   0.00016  -0.00126  -0.00110  -2.76119
   D98        1.35504  -0.00003  -0.00003  -0.00085  -0.00088   1.35416
   D99       -0.68308   0.00000   0.00005  -0.00105  -0.00101  -0.68409
   D100      -3.09781   0.00002  -0.00006   0.00058   0.00052  -3.09729
   D101       0.01312   0.00000   0.00000   0.00014   0.00014   0.01326
   D102      -2.82210  -0.00003  -0.00037  -0.00051  -0.00088  -2.82298
   D103      -0.76316   0.00000  -0.00025  -0.00064  -0.00089  -0.76405
   D104       1.29746  -0.00002  -0.00032  -0.00088  -0.00120   1.29626
   D105      -0.57659  -0.00004  -0.00018  -0.00073  -0.00091  -0.57750
   D106       1.48235  -0.00001  -0.00006  -0.00086  -0.00092   1.48143
   D107      -2.74022  -0.00004  -0.00013  -0.00110  -0.00123  -2.74145
   D108       1.36521  -0.00002  -0.00030  -0.00062  -0.00092   1.36428
   D109      -2.85904   0.00001  -0.00018  -0.00075  -0.00093  -2.85997
   D110      -0.79842  -0.00001  -0.00025  -0.00099  -0.00124  -0.79967
   D111      -0.55814  -0.00002   0.00170  -0.00405  -0.00235  -0.56049
   D112       2.61422  -0.00001   0.00164  -0.00362  -0.00198   2.61225
   D113      -2.80037   0.00000   0.00150  -0.00352  -0.00201  -2.80238
   D114       0.37200   0.00002   0.00144  -0.00308  -0.00164   0.37036
   D115       1.51785  -0.00003   0.00165  -0.00381  -0.00216   1.51569
   D116      -1.59297  -0.00001   0.00159  -0.00337  -0.00178  -1.59476
   D117       0.36578  -0.00003  -0.00011   0.00537   0.00526   0.37105
   D118       2.59227   0.00007  -0.00026   0.00625   0.00599   2.59826
   D119      -1.59369   0.00002  -0.00033   0.00620   0.00587  -1.58783
   D120       2.55141   0.00001  -0.00013   0.00155   0.00141   2.55283
   D121       0.12510   0.00000   0.00058   0.00068   0.00126   0.12636
   D122      -2.50445   0.00000   0.00185  -0.00948  -0.00763  -2.51207
   D123      -0.33095   0.00002   0.00085  -0.00872  -0.00787  -0.33882
         Item               Value     Threshold  Converged?
 Maximum Force            0.000131     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.020889     0.001800     NO 
 RMS     Displacement     0.005114     0.001200     NO 
 Predicted change in Energy=-1.679012D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jun 12 00:19:06 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.984887    0.366782    0.295948
      2          6           0        4.285310    0.851974   -0.381897
      3          6           0        5.544105    0.388477    0.342808
      4          1           0        5.503031    0.636641    1.399360
      5          1           0        6.408551    0.887872   -0.083246
      6          1           0        5.693665   -0.680346    0.249243
      7          6           0        4.336879    0.514131   -1.868731
      8          1           0        3.457838    0.856805   -2.408268
      9          1           0        4.433144   -0.556576   -2.026711
     10          1           0        5.197704    0.991438   -2.324597
     11          6           0        2.613414   -1.073260    0.016301
     12          8           0        1.510941   -1.416448   -0.338871
     13          7           0        1.828787    1.218175   -0.040613
     14          1           0        1.878665    2.057491    0.516678
     15          1           0        1.890761    1.516237   -1.003186
     16         29           0        0.019713    0.347033    0.226465
     17          1           0       -4.524855    0.116677    1.060476
     18          1           0       -3.639369   -2.179882    1.299899
     19          1           0       -3.977339   -2.504580   -0.396636
     20          6           0       -4.281836   -1.917728    0.466873
     21          6           0       -4.271858   -0.423734    0.150360
     22          1           0       -5.126925   -0.701648   -1.813399
     23          6           0       -5.333454   -0.133278   -0.909164
     24          1           0       -5.386669    0.914559   -1.169992
     25          8           0       -3.680588    2.296695   -0.389391
     26          6           0       -2.873389    0.045618   -0.311704
     27          1           0       -5.290106   -2.219590    0.730030
     28          7           0       -1.748050   -0.611026    0.367244
     29          6           0       -2.627334    1.542288   -0.206821
     30          8           0       -1.531224    2.006385   -0.002727
     31          1           0       -3.426852    3.221749   -0.345106
     32          1           0       -6.308223   -0.439085   -0.542854
     33          8           0       -0.714268   -3.227256   -0.458753
     34          8           0       -0.220569    0.266287   -1.942812
     35         17           0        0.340763    0.257321    2.557113
     36          1           0        0.297467   -0.369570   -2.431205
     37          1           0       -0.884045   -3.837874   -1.169504
     38          1           0        0.193249   -2.939757   -0.559105
     39          1           0       -0.353499    1.021437   -2.511320
     40          1           0        4.243702    1.934648   -0.283777
     41          1           0        3.110987    0.418744    1.372788
     42          8           0        3.585717   -1.919495    0.232843
     43          1           0        3.285723   -2.817635    0.073053
     44          1           0       -2.767878   -0.176322   -1.371687
     45          1           0       -1.923247   -0.670840    1.359585
     46          1           0       -1.633199   -1.562259    0.030328
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544664   0.000000
     3  C    2.559739   1.524661   0.000000
     4  H    2.762497   2.168430   1.086082   0.000000
     5  H    3.483791   2.144442   1.085442   1.755336   0.000000
     6  H    2.904502   2.174811   1.083284   1.758853   1.755255
     7  C    2.556448   1.525605   2.522715   3.472080   2.760338
     8  H    2.788654   2.188816   3.484288   4.327739   3.756781
     9  H    2.888733   2.170548   2.782441   3.782379   3.125016
    10  H    3.486260   2.150813   2.756557   3.753260   2.549614
    11  C    1.513246   2.580760   3.291235   3.631322   4.273057
    12  O    2.399046   3.583952   4.470890   4.813877   5.418655
    13  N    1.474690   2.507007   3.826094   3.988956   4.591857
    14  H    2.032473   2.837719   4.031289   3.991738   4.716756
    15  H    2.050880   2.561467   4.053452   4.426558   4.653124
    16  Cu   2.966054   4.338247   5.525773   5.614831   6.419165
    17  H    7.552700   8.957684  10.098162  10.047074  11.020082
    18  H    7.167579   8.649921   9.583772   9.566932  10.596457
    19  H    7.562868   8.918410   9.978700  10.147427  10.930400
    20  C    7.619282   9.043652  10.093715  10.155686  11.066092
    21  C    7.301128   8.668095   9.851389   9.911249  10.763179
    22  H    8.449402   9.646405  10.941138  11.185205  11.772308
    23  C    8.420045   9.683458  10.961795  11.106371  11.815227
    24  H    8.516572   9.704236  11.047495  11.192157  11.845208
    25  O    6.973006   8.095851   9.448406   9.502329  10.191625
    26  C    5.898456   7.204312   8.449861   8.569800   9.322875
    27  H    8.680626  10.117287  11.150430  11.184716  12.131625
    28  N    4.833413   6.253241   7.360376   7.429678   8.305407
    29  C    5.756007   6.949233   8.270780   8.336837   9.060395
    30  O    4.813810   5.942097   7.266176   7.302246   8.018578
    31  H    7.047850   8.068125   9.432854   9.458793  10.111909
    32  H    9.365623  10.673129  11.914149  12.018116  12.794077
    33  O    5.212525   6.453045   7.272087   7.552290   8.234672
    34  O    3.911150   4.804418   6.202456   6.638289   6.913002
    35  Cl   3.480839   4.954881   5.656422   5.304082   6.647341
    36  H    3.898949   4.647012   5.983059   6.540916   6.666290
    37  H    5.898755   7.024046   7.840296   8.210669   8.757545
    38  H    4.411072   5.581540   6.365709   6.694774   7.314859
    39  H    4.410685   5.107025   6.582432   7.052689   7.186007
    40  H    2.092582   1.087907   2.115255   2.470563   2.412991
    41  H    1.085443   2.155375   2.642317   2.402095   3.635112
    42  O    2.364749   2.923760   3.028879   3.401571   3.993697
    43  H    3.206352   3.830428   3.930930   4.313649   4.848429
    44  H    6.014173   7.196148   8.505737   8.760568   9.327350
    45  H    5.128134   6.625549   7.610344   7.540603   8.598267
    46  H    5.011833   6.405248   7.444240   7.591784   8.407484
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784503   0.000000
     8  H    3.797910   1.086848   0.000000
     9  H    2.604649   1.086572   1.759106   0.000000
    10  H    3.108937   1.084738   1.747072   1.752038   0.000000
    11  C    3.113934   3.007239   3.211968   2.784291   4.052325
    12  O    4.287529   3.748804   3.638748   3.482449   4.830450
    13  N    4.315747   3.182486   2.896582   3.725184   4.076468
    14  H    4.703349   3.756987   3.534225   4.452812   4.497258
    15  H    4.566797   2.781525   2.205637   3.436258   3.599641
    16  Cu   5.766260   4.801634   4.361466   5.037031   5.808164
    17  H   10.281609   9.341764   8.735179   9.498933  10.332090
    18  H    9.510942   8.995469   8.564013   8.880705  10.064199
    19  H    9.862723   8.966933   8.404012   8.785675  10.006027
    20  C   10.054307   9.254795   8.710167   9.166328  10.301321
    21  C    9.969317   8.891944   8.242242   8.974093   9.889426
    22  H   11.015449   9.541739   8.745330   9.563549  10.475010
    23  C   11.101285   9.739366   8.972981   9.839437  10.685211
    24  H   11.284137   9.756842   8.930955   9.966290  10.647440
    25  O    9.856330   8.345403   7.556869   8.755262   9.180021
    26  C    8.616037   7.391333   6.718485   7.529231   8.371909
    27  H   11.101516  10.339518   9.789773  10.242403  11.385764
    28  N    7.442973   6.579660   6.079413   6.628812   7.619541
    29  C    8.624797   7.233209   6.507348   7.587330   8.125247
    30  O    7.712395   6.335884   5.656758   6.799924   7.190249
    31  H    9.937979   8.362305   7.566277   8.881614   9.125549
    32  H   12.030417  10.769622  10.026716  10.844012  11.730616
    33  O    6.931782   6.442056   6.155211   6.007234   7.498677
    34  O    6.378039   4.564783   3.754469   4.726646   5.479898
    35  Cl   5.904154   5.968499   5.893263   6.198504   6.925308
    36  H    6.033269   4.173027   3.390054   4.159617   5.086849
    37  H    7.432973   6.832782   6.513562   6.306680   7.851380
    38  H    6.001078   5.551048   5.337680   5.080367   6.604228
    39  H    6.861848   4.761294   3.816282   5.063291   5.554423
    40  H    3.037218   2.130406   2.508543   3.046293   2.442276
    41  H    3.023338   3.466894   3.822118   3.775704   4.284043
    42  O    2.445241   3.302029   3.834014   2.771509   4.196729
    43  H    3.224474   3.997014   4.437126   3.292107   4.890137
    44  H    8.630131   7.155512   6.395420   7.240744   8.106923
    45  H    7.697421   7.142503   6.744367   7.203038   8.188059
    46  H    7.382996   6.599973   6.141439   6.484082   7.663437
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208045   0.000000
    13  N    2.422716   2.670435   0.000000
    14  H    3.254510   3.596587   1.008718   0.000000
    15  H    2.875252   3.030877   1.009569   1.613409   0.000000
    16  Cu   2.964572   2.377653   2.025578   2.542753   2.525846
    17  H    7.311712   6.382748   6.541748   6.713236   6.883138
    18  H    6.478390   5.458397   6.576055   7.001248   7.039022
    19  H    6.757013   5.595407   6.906284   7.479265   7.139290
    20  C    6.961366   5.869988   6.887027   7.331890   7.214855
    21  C    6.917141   5.887749   6.320618   6.642259   6.562928
    22  H    7.962334   6.837137   7.430372   7.881650   7.404281
    23  C    8.055605   6.986952   7.340198   7.671190   7.410737
    24  H    8.328268   7.328122   7.309616   7.545610   7.304165
    25  O    7.150919   6.382942   5.624772   5.637683   5.659132
    26  C    5.609322   4.621766   4.853745   5.226459   5.033686
    27  H    8.018050   6.931221   7.942970   8.350462   8.278000
    28  N    4.399908   3.430499   4.038080   4.505150   4.432186
    29  C    5.861426   5.088897   4.470984   4.592702   4.587816
    30  O    5.163585   4.591682   3.451433   3.449600   3.598770
    31  H    7.420413   6.774563   5.632830   5.499698   5.623064
    32  H    8.961609   7.882650   8.319236   8.624421   8.441476
    33  O    3.992348   2.871402   5.138465   5.966851   5.439053
    34  O    3.696481   2.898680   2.953695   3.696523   2.627353
    35  Cl   3.659387   3.543662   3.144143   3.125561   4.082045
    36  H    3.442249   2.635589   3.252815   4.132895   2.852032
    37  H    4.613182   3.505597   5.847862   6.725407   6.032720
    38  H    3.110001   2.026150   4.498024   5.382418   4.789012
    39  H    4.424838   3.760179   3.302343   3.901888   2.748817
    40  H    3.434442   4.324449   2.530666   2.499843   2.495786
    41  H    2.076948   2.976215   2.069016   2.221943   2.887680
    42  O    1.307049   2.210116   3.606460   4.337166   4.025531
    43  H    1.870311   2.298447   4.292242   5.093473   4.678317
    44  H    5.629327   4.573064   4.984548   5.490556   4.970258
    45  H    4.748436   3.903118   4.427944   4.754873   4.991257
    46  H    4.274698   3.169098   4.440855   5.066786   4.792033
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.626201   0.000000
    18  H    4.574543   2.472972   0.000000
    19  H    4.949381   3.048596   1.760080   0.000000
    20  C    4.867264   2.133126   1.084169   1.087548   0.000000
    21  C    4.360901   1.088284   2.192154   2.171605   1.527186
    22  H    5.634596   3.048164   3.753748   2.565021   2.718946
    23  C    5.493337   2.143780   3.455209   2.779353   2.486692
    24  H    5.612588   2.520779   4.327700   3.778201   3.452800
    25  O    4.227610   2.750888   4.784887   4.810442   4.342355
    26  C    2.958128   2.148317   2.852514   2.780184   2.538627
    27  H    5.919064   2.480514   1.746786   1.753269   1.084888
    28  N    2.015610   2.953094   2.628354   3.023043   2.852624
    29  C    2.936534   2.690537   4.141131   4.270325   3.893962
    30  O    2.282845   3.696379   4.864765   5.146595   4.815085
    31  H    4.524322   3.580886   5.650559   5.752958   5.272999
    32  H    6.422819   2.461695   3.680882   3.117799   2.704104
    33  O    3.712653   5.292496   3.570164   3.342716   3.911418
    34  O    2.184037   5.250619   5.309154   4.917487   5.202921
    35  Cl   2.354366   5.092537   4.833425   5.915972   5.519815
    36  H    2.766564   5.973530   5.718133   5.193429   5.636103
    37  H    4.503217   5.819518   4.054467   3.455932   4.231983
    38  H    3.383819   5.850242   4.326924   4.196377   4.703569
    39  H    2.844218   5.565656   5.964124   5.480593   5.739351
    40  H    4.541249   9.055364   9.032175   9.343713   9.385577
    41  H    3.297753   7.648194   7.233636   7.868993   7.805999
    42  O    4.225349   8.403115   7.308097   7.611727   7.871033
    43  H    4.550328   8.401804   7.061783   7.284962   7.631046
    44  H    3.255558   3.014670   3.451249   2.798982   2.950400
    45  H    2.468830   2.734596   2.286011   3.265916   2.813291
    46  H    2.532980   3.498815   2.453159   2.562276   2.707805
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159798   0.000000
    23  C    1.527724   1.087814   0.000000
    24  H    2.185672   1.758853   1.081122   0.000000
    25  O    2.835783   3.620739   2.984443   2.330312   0.000000
    26  C    1.545804   2.809256   2.537889   2.794332   2.392688
    27  H    2.144282   2.966447   2.653589   3.666374   4.923463
    28  N    2.540025   4.022464   3.835698   4.234389   3.572400
    29  C    2.587910   3.723479   3.259431   2.989259   1.308360
    30  O    3.666059   4.851911   4.456090   4.173613   2.203078
    31  H    3.774793   4.520971   3.899935   3.137586   0.960243
    32  H    2.151177   1.754619   1.085299   1.753543   3.796381
    33  O    4.570252   5.261683   5.577853   6.284252   6.270398
    34  O    4.611989   5.002597   5.231603   5.263658   4.302023
    35  Cl   5.247149   7.065169   6.660660   6.864893   5.386297
    36  H    5.248442   5.469551   5.837783   5.962302   5.206043
    37  H    4.987552   5.315313   5.795606   6.546697   6.786912
    38  H    5.174060   5.906492   6.208326   6.809143   6.515815
    39  H    4.952434   5.122667   5.357259   5.209932   4.147093
    40  H    8.846762   9.853855   9.817807   9.724711   7.933259
    41  H    7.530638   8.903386   8.764737   8.883790   7.263433
    42  O    7.999100   9.032187   9.167681   9.513334   8.423931
    43  H    7.928037   8.877430   9.080789   9.522857   8.654462
    44  H    2.154019   2.456864   2.607290   2.844076   2.813140
    45  H    2.653161   4.509139   4.131067   4.572477   3.866967
    46  H    2.876312   4.043032   4.076337   4.654453   4.388564
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472304   0.000000
    28  N    1.469197   3.907078   0.000000
    29  C    1.520383   4.703166   2.395715   0.000000
    30  O    2.396139   5.703069   2.652307   1.207683   0.000000
    31  H    3.224166   5.851137   4.244523   1.865192   2.277661
    32  H    3.476557   2.413917   4.653280   4.193769   5.393679
    33  O    3.923663   4.833931   2.931831   5.145079   5.316613
    34  O    3.121965   6.246909   2.905036   3.230226   2.917137
    35  Cl   4.313433   6.417165   3.148443   4.254418   3.621649
    36  H    3.836534   6.681089   3.474731   4.142167   3.858339
    37  H    4.446889   5.063640   3.677044   5.736895   5.994629
    38  H    4.286950   5.678705   3.170135   5.307403   5.267607
    39  H    3.484305   6.736520   3.591078   3.279075   2.941122
    40  H    7.363572  10.448875   6.542581   6.882660   5.782206
    41  H    6.228122   8.829061   5.067720   6.056884   5.095368
    42  O    6.773349   8.894802   5.493563   7.125956   6.453768
    43  H    6.803008   8.621724   5.504048   7.351972   6.817616
    44  H    1.088096   3.867013   2.062255   2.080934   2.857897
    45  H    2.051655   3.759084   1.009462   2.801303   3.029374
    46  H    2.059205   3.780825   1.015652   3.268449   3.570254
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.662950   0.000000
    33  O    6.997191   6.250864   0.000000
    34  O    4.644100   6.286252   3.827663   0.000000
    35  Cl   5.604073   7.369111   4.727664   4.534810   0.000000
    36  H    5.578524   6.870650   3.616703   0.954569   5.027741
    37  H    7.548760   6.431654   0.952285   4.228752   5.670842
    38  H    7.149481   6.965828   0.957242   3.516335   4.466977
    39  H    4.356530   6.439466   4.732290   0.954528   5.172512
    40  H    7.778032  10.818726   7.159422   5.046339   5.110480
    41  H    7.317878   9.650237   5.592891   4.702735   3.017089
    42  O    8.714502  10.034110   4.547352   4.898871   4.546480
    43  H    9.039230   9.903567   4.055926   5.086096   4.929370
    44  H    3.610402   3.645552   3.789322   2.647805   5.028635
    45  H    4.507666   4.785499   3.362030   3.831859   2.724206
    46  H    5.122975   4.842098   1.963631   3.038484   3.686739
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.875176   0.000000
    38  H    3.181428   1.529629   0.000000
    39  H    1.537880   5.069009   4.449847   0.000000
    40  H    5.049122   7.771763   6.343642   5.189427   0.000000
    41  H    4.796634   6.367286   4.850251   5.239484   2.514997
    42  O    4.506885   5.062167   3.630008   5.630003   3.943888
    43  H    4.603695   4.468982   3.158786   5.887393   4.860992
    44  H    3.249040   4.122702   4.130997   2.926196   7.402837
    45  H    4.403683   4.184058   3.648138   4.506863   6.893508
    46  H    3.348002   2.679412   2.362381   3.843578   6.845800
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.644278   0.000000
    43  H    3.491990   0.960305   0.000000
    44  H    6.515160   6.780955   6.760909   0.000000
    45  H    5.150814   5.759980   5.779036   2.901344   0.000000
    46  H    5.313556   5.235047   5.076769   2.274635   1.626555
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.72D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.979429   -0.374496    0.292174
      2          6           0       -4.278542   -0.884059   -0.370123
      3          6           0       -5.538723   -0.395144    0.335212
      4          1           0       -5.499498   -0.605178    1.400070
      5          1           0       -6.402308   -0.909744   -0.074168
      6          1           0       -5.688318    0.669589    0.203039
      7          6           0       -4.327507   -0.599866   -1.868225
      8          1           0       -3.447434   -0.961480   -2.393530
      9          1           0       -4.423692    0.464449   -2.064743
     10          1           0       -5.187422   -1.093463   -2.308184
     11          6           0       -2.607729    1.054664   -0.038366
     12          8           0       -1.504685    1.385150   -0.403670
     13          7           0       -1.822566   -1.237137   -0.011514
     14          1           0       -1.873284   -2.055901    0.575482
     15          1           0       -1.882755   -1.569606   -0.962866
     16         29           0       -0.014139   -0.356502    0.227324
     17          1           0        4.528881   -0.095174    1.060638
     18          1           0        3.642531    2.208279    1.215811
     19          1           0        3.983482    2.471900   -0.490687
     20          6           0        4.286541    1.916528    0.393891
     21          6           0        4.277415    0.412125    0.131242
     22          1           0        5.135952    0.619523   -1.839704
     23          6           0        5.340966    0.084060   -0.915264
     24          1           0        5.394848   -0.972458   -1.138181
     25          8           0        3.687631   -2.326090   -0.311475
     26          6           0        2.879867   -0.073880   -0.316158
     27          1           0        5.294280    2.227907    0.647833
     28          7           0        1.753186    0.606446    0.336748
     29          6           0        2.633909   -1.565878   -0.158009
     30          8           0        1.537522   -2.022622    0.060669
     31          1           0        3.433992   -3.249020   -0.234436
     32          1           0        6.315017    0.403078   -0.558438
     33          8           0        0.720391    3.191047   -0.584558
     34          8           0        0.230020   -0.353685   -1.943021
     35         17           0       -0.339388   -0.183193    2.552667
     36          1           0       -0.287260    0.264083   -2.454868
     37          1           0        0.891327    3.775779   -1.316485
     38          1           0       -0.186890    2.899898   -0.676137
     39          1           0        0.364113   -1.128739   -2.483792
     40          1           0       -4.236904   -1.962498   -0.233093
     41          1           0       -3.107452   -0.387768    1.369959
     42          8           0       -3.580580    1.907885    0.145895
     43          1           0       -3.280470    2.799780   -0.045524
     44          1           0        2.776216    0.109806   -1.383617
     45          1           0        1.926591    0.701919    1.326611
     46          1           0        1.638759    1.544931   -0.034332
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4887691      0.1492721      0.1403286
 Leave Link  202 at Sat Jun 12 00:19:06 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2604.2596929773 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3118
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.46D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     214
 GePol: Fraction of low-weight points (<1% of avg)   =       6.86%
 GePol: Cavity surface area                          =    411.297 Ang**2
 GePol: Cavity volume                                =    453.865 Ang**3
 Leave Link  301 at Sat Jun 12 00:19:06 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.29D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   670   670   670   670   671 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Sat Jun 12 00:19:08 2021, MaxMem=  4294967296 cpu:        31.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jun 12 00:19:09 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-8523.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001396    0.000091   -0.000137 Ang=   0.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73195858608    
 Leave Link  401 at Sat Jun 12 00:19:17 2021, MaxMem=  4294967296 cpu:       130.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29165772.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3117.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.01D-15 for   2553   1375.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3117.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.36D-11 for   2340   2280.
 E= -3057.96474142036    
 DIIS: error= 1.30D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96474142036     IErMin= 1 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 2.41D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.456 Goal=   None    Shift=    0.000
 RMSDP=1.81D-04 MaxDP=4.56D-02              OVMax= 1.51D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.70D-04    CP:  1.00D+00
 E= -3057.96482722461     Delta-E=       -0.000085804251 Rises=F Damp=F
 DIIS: error= 3.37D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96482722461     IErMin= 2 ErrMin= 3.37D-05
 ErrMax= 3.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-06 BMatP= 2.41D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D+00 0.112D+01
 Coeff:     -0.115D+00 0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=3.08D-03 DE=-8.58D-05 OVMax= 3.71D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  1.00D+00  1.07D+00
 E= -3057.96483025288     Delta-E=       -0.000003028275 Rises=F Damp=F
 DIIS: error= 2.51D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96483025288     IErMin= 3 ErrMin= 2.51D-05
 ErrMax= 2.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 7.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-01 0.484D+00 0.580D+00
 Coeff:     -0.635D-01 0.484D+00 0.580D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.96D-06 MaxDP=1.35D-03 DE=-3.03D-06 OVMax= 2.02D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.01D-06    CP:  1.00D+00  1.08D+00  1.01D+00
 E= -3057.96483071894     Delta-E=       -0.000000466061 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96483071894     IErMin= 4 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 2.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-02-0.182D-01 0.266D+00 0.756D+00
 Coeff:     -0.402D-02-0.182D-01 0.266D+00 0.756D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=2.12D-04 DE=-4.66D-07 OVMax= 7.08D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  1.00D+00  1.08D+00  1.05D+00  9.79D-01
 E= -3057.96483082056     Delta-E=       -0.000000101619 Rises=F Damp=F
 DIIS: error= 8.08D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96483082056     IErMin= 5 ErrMin= 8.08D-06
 ErrMax= 8.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 4.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-02-0.533D-01 0.899D-01 0.402D+00 0.558D+00
 Coeff:      0.340D-02-0.533D-01 0.899D-01 0.402D+00 0.558D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.13D-07 MaxDP=1.33D-04 DE=-1.02D-07 OVMax= 5.13D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.01D-07    CP:  1.00D+00  1.08D+00  1.08D+00  1.00D+00  9.36D-01
 E= -3057.96483084741     Delta-E=       -0.000000026850 Rises=F Damp=F
 DIIS: error= 7.68D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96483084741     IErMin= 6 ErrMin= 7.68D-06
 ErrMax= 7.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 9.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-02-0.185D-01-0.141D-01 0.184D-01 0.214D+00 0.799D+00
 Coeff:      0.204D-02-0.185D-01-0.141D-01 0.184D-01 0.214D+00 0.799D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.00D-07 MaxDP=8.05D-05 DE=-2.69D-08 OVMax= 6.32D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.50D-07    CP:  1.00D+00  1.08D+00  1.09D+00  1.04D+00  9.75D-01
                    CP:  1.34D+00
 E= -3057.96483086978     Delta-E=       -0.000000022371 Rises=F Damp=F
 DIIS: error= 6.96D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96483086978     IErMin= 7 ErrMin= 6.96D-06
 ErrMax= 6.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-03 0.138D-01-0.425D-01-0.155D+00-0.128D+00 0.329D+00
 Coeff-Com:  0.983D+00
 Coeff:     -0.490D-03 0.138D-01-0.425D-01-0.155D+00-0.128D+00 0.329D+00
 Coeff:      0.983D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.90D-07 MaxDP=4.55D-05 DE=-2.24D-08 OVMax= 8.79D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  1.00D+00  1.08D+00  1.10D+00  1.06D+00  1.08D+00
                    CP:  1.52D+00  1.67D+00
 E= -3057.96483089609     Delta-E=       -0.000000026309 Rises=F Damp=F
 DIIS: error= 5.99D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96483089609     IErMin= 8 ErrMin= 5.99D-06
 ErrMax= 5.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-09 BMatP= 1.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-02 0.234D-01 0.152D-02-0.613D-01-0.233D+00-0.670D+00
 Coeff-Com:  0.285D+00 0.166D+01
 Coeff:     -0.218D-02 0.234D-01 0.152D-02-0.613D-01-0.233D+00-0.670D+00
 Coeff:      0.285D+00 0.166D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.10D-07 MaxDP=1.15D-04 DE=-2.63D-08 OVMax= 1.72D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.41D-07    CP:  1.00D+00  1.08D+00  1.10D+00  1.06D+00  1.21D+00
                    CP:  1.92D+00  2.88D+00  2.31D+00
 E= -3057.96483093702     Delta-E=       -0.000000040930 Rises=F Damp=F
 DIIS: error= 4.09D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96483093702     IErMin= 9 ErrMin= 4.09D-06
 ErrMax= 4.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 9.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-03-0.711D-02 0.452D-01 0.150D+00 0.563D-01-0.593D+00
 Coeff-Com: -0.103D+01 0.608D+00 0.177D+01
 Coeff:     -0.237D-03-0.711D-02 0.452D-01 0.150D+00 0.563D-01-0.593D+00
 Coeff:     -0.103D+01 0.608D+00 0.177D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.45D-04 DE=-4.09D-08 OVMax= 2.65D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.68D-07    CP:  1.00D+00  1.07D+00  1.12D+00  1.07D+00  1.30D+00
                    CP:  2.29D+00  3.00D+00  3.00D+00  2.44D+00
 E= -3057.96483097295     Delta-E=       -0.000000035927 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96483097295     IErMin=10 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 5.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.890D-03-0.139D-01 0.161D-01 0.832D-01 0.127D+00 0.550D-01
 Coeff-Com: -0.521D+00-0.490D+00 0.697D+00 0.105D+01
 Coeff:      0.890D-03-0.139D-01 0.161D-01 0.832D-01 0.127D+00 0.550D-01
 Coeff:     -0.521D+00-0.490D+00 0.697D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.51D-07 MaxDP=7.38D-05 DE=-3.59D-08 OVMax= 1.31D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  1.00D+00  1.07D+00  1.12D+00  1.08D+00  1.35D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -3057.96483097897     Delta-E=       -0.000000006016 Rises=F Damp=F
 DIIS: error= 6.83D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96483097897     IErMin=11 ErrMin= 6.83D-07
 ErrMax= 6.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-03-0.174D-02-0.137D-02-0.612D-03 0.178D-01 0.579D-01
 Coeff-Com:  0.220D-01-0.136D+00-0.605D-01 0.158D+00 0.945D+00
 Coeff:      0.179D-03-0.174D-02-0.137D-02-0.612D-03 0.178D-01 0.579D-01
 Coeff:      0.220D-01-0.136D+00-0.605D-01 0.158D+00 0.945D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.25D-08 MaxDP=1.22D-05 DE=-6.02D-09 OVMax= 1.40D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.93D-08    CP:  1.00D+00  1.07D+00  1.12D+00  1.08D+00  1.37D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.15D+00
 E= -3057.96483097928     Delta-E=       -0.000000000313 Rises=F Damp=F
 DIIS: error= 6.59D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96483097928     IErMin=12 ErrMin= 6.59D-07
 ErrMax= 6.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-11 BMatP= 1.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.239D-02-0.381D-02-0.172D-01-0.215D-01 0.871D-02
 Coeff-Com:  0.113D+00 0.632D-01-0.168D+00-0.172D+00 0.315D+00 0.881D+00
 Coeff:     -0.130D-03 0.239D-02-0.381D-02-0.172D-01-0.215D-01 0.871D-02
 Coeff:      0.113D+00 0.632D-01-0.168D+00-0.172D+00 0.315D+00 0.881D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=4.87D-06 DE=-3.13D-10 OVMax= 5.56D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.24D-08    CP:  1.00D+00  1.07D+00  1.12D+00  1.08D+00  1.37D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.23D+00  1.33D+00
 E= -3057.96483097942     Delta-E=       -0.000000000138 Rises=F Damp=F
 DIIS: error= 5.83D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96483097942     IErMin=13 ErrMin= 5.83D-07
 ErrMax= 5.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 8.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.757D-04 0.622D-03 0.105D-02 0.253D-02-0.619D-02-0.278D-01
 Coeff-Com: -0.285D-01 0.623D-01 0.500D-01-0.579D-01-0.508D+00-0.102D+00
 Coeff-Com:  0.161D+01
 Coeff:     -0.757D-04 0.622D-03 0.105D-02 0.253D-02-0.619D-02-0.278D-01
 Coeff:     -0.285D-01 0.623D-01 0.500D-01-0.579D-01-0.508D+00-0.102D+00
 Coeff:      0.161D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.15D-08 MaxDP=4.93D-06 DE=-1.38D-10 OVMax= 1.13D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.65D-08    CP:  1.00D+00  1.07D+00  1.12D+00  1.08D+00  1.37D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.29D+00  1.60D+00  1.71D+00
 E= -3057.96483097975     Delta-E=       -0.000000000333 Rises=F Damp=F
 DIIS: error= 4.51D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96483097975     IErMin=14 ErrMin= 4.51D-07
 ErrMax= 4.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 5.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.225D-02 0.429D-02 0.183D-01 0.214D-01-0.199D-01
 Coeff-Com: -0.124D+00-0.470D-01 0.194D+00 0.158D+00-0.527D+00-0.997D+00
 Coeff-Com:  0.636D+00 0.169D+01
 Coeff:      0.103D-03-0.225D-02 0.429D-02 0.183D-01 0.214D-01-0.199D-01
 Coeff:     -0.124D+00-0.470D-01 0.194D+00 0.158D+00-0.527D+00-0.997D+00
 Coeff:      0.636D+00 0.169D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.56D-08 MaxDP=7.27D-06 DE=-3.33D-10 OVMax= 1.94D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  1.00D+00  1.07D+00  1.12D+00  1.08D+00  1.37D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.36D+00  2.01D+00  3.00D+00  2.34D+00
 E= -3057.96483097984     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96483097984     IErMin=15 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 3.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.180D-02 0.208D-02 0.999D-02 0.176D-01 0.412D-02
 Coeff-Com: -0.611D-01-0.694D-01 0.941D-01 0.137D+00-0.328D-01-0.595D+00
 Coeff-Com: -0.559D+00 0.111D+01 0.948D+00
 Coeff:      0.110D-03-0.180D-02 0.208D-02 0.999D-02 0.176D-01 0.412D-02
 Coeff:     -0.611D-01-0.694D-01 0.941D-01 0.137D+00-0.328D-01-0.595D+00
 Coeff:     -0.559D+00 0.111D+01 0.948D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.66D-08 MaxDP=5.40D-06 DE=-8.64D-11 OVMax= 1.36D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.74D-08    CP:  1.00D+00  1.07D+00  1.13D+00  1.08D+00  1.37D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.42D+00  2.23D+00  3.00D+00  3.00D+00  1.75D+00
 E= -3057.96483097976     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 6.09D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3057.96483097984     IErMin=16 ErrMin= 6.09D-08
 ErrMax= 6.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 1.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.506D-05 0.279D-03-0.880D-03-0.343D-02-0.241D-02 0.853D-02
 Coeff-Com:  0.250D-01-0.381D-02-0.400D-01-0.150D-01 0.175D+00 0.173D+00
 Coeff-Com: -0.372D+00-0.262D+00 0.253D+00 0.106D+01
 Coeff:     -0.506D-05 0.279D-03-0.880D-03-0.343D-02-0.241D-02 0.853D-02
 Coeff:      0.250D-01-0.381D-02-0.400D-01-0.150D-01 0.175D+00 0.173D+00
 Coeff:     -0.372D+00-0.262D+00 0.253D+00 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.78D-08 MaxDP=2.15D-06 DE= 7.19D-11 OVMax= 4.88D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.07D+00  1.13D+00  1.08D+00  1.37D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.44D+00  2.25D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.36D+00
 E= -3057.96483097996     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 5.37D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96483097996     IErMin=17 ErrMin= 5.37D-08
 ErrMax= 5.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-13 BMatP= 2.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-04 0.343D-03-0.630D-03-0.265D-02-0.316D-02 0.297D-02
 Coeff-Com:  0.178D-01 0.699D-02-0.279D-01-0.234D-01 0.755D-01 0.145D+00
 Coeff-Com: -0.796D-01-0.245D+00-0.151D-01 0.414D+00 0.736D+00
 Coeff:     -0.160D-04 0.343D-03-0.630D-03-0.265D-02-0.316D-02 0.297D-02
 Coeff:      0.178D-01 0.699D-02-0.279D-01-0.234D-01 0.755D-01 0.145D+00
 Coeff:     -0.796D-01-0.245D+00-0.151D-01 0.414D+00 0.736D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.39D-09 MaxDP=7.24D-07 DE=-1.96D-10 OVMax= 6.26D-07

 Error on total polarization charges =  0.01707
 SCF Done:  E(UBHandHLYP) =  -3057.96483098     A.U. after   17 cycles
            NFock= 17  Conv=0.44D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053153323509D+03 PE=-1.244444752668D+04 EE= 3.729069679211D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Sat Jun 12 00:30:33 2021, MaxMem=  4294967296 cpu:     10764.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.94135979D+02


 **** Warning!!: The largest beta MO coefficient is  0.95090609D+02

 Leave Link  801 at Sat Jun 12 00:30:33 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Sat Jun 12 00:30:35 2021, MaxMem=  4294967296 cpu:        26.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jun 12 00:30:35 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jun 12 00:51:49 2021, MaxMem=  4294967296 cpu:     20309.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.72D+02 2.67D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.52D+01 4.57D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.12D-01 1.18D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.34D-03 6.50D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.71D-05 5.64D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.55D-07 3.40D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 3.19D-09 4.12D-06.
     39 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 3.11D-11 3.57D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.99D-13 3.11D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.30D-15 3.89D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.88D-15 2.12D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 6.42D-15 4.02D-09.
      3 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 1.95D-15 2.53D-09.
      3 vectors produced by pass 13 Test12= 1.10D-13 1.00D-09 XBig12= 5.13D-15 3.31D-09.
      2 vectors produced by pass 14 Test12= 1.10D-13 1.00D-09 XBig12= 9.71D-16 1.56D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.09D-14
 Solved reduced A of dimension  1003 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jun 12 03:02:22 2021, MaxMem=  4294967296 cpu:    125287.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     250
 Leave Link  701 at Sat Jun 12 03:02:47 2021, MaxMem=  4294967296 cpu:       391.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jun 12 03:02:47 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jun 12 03:16:03 2021, MaxMem=  4294967296 cpu:     12727.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-6.82908206D-01-5.59240200D-01-4.95733854D+00
 Polarizability= 2.65191080D+02 3.88925915D+00 2.27396302D+02
                -8.46564188D+00 1.02106451D+00 2.20046854D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000460    0.000006215   -0.000000419
      2        6          -0.000002375   -0.000000378   -0.000001827
      3        6           0.000001230   -0.000002273   -0.000004192
      4        1           0.000001048   -0.000003228   -0.000004119
      5        1           0.000000706   -0.000002500   -0.000003676
      6        1           0.000000238   -0.000001448   -0.000003673
      7        6           0.000002567   -0.000004572   -0.000005703
      8        1          -0.000015288   -0.000003592    0.000006219
      9        1           0.000000819   -0.000000785   -0.000005135
     10        1          -0.000001161   -0.000001712   -0.000003885
     11        6           0.000002323    0.000011173    0.000007208
     12        8           0.000000098   -0.000003437   -0.000014393
     13        7           0.000007474   -0.000007506   -0.000015242
     14        1           0.000010623   -0.000016220    0.000000027
     15        1           0.000013927    0.000008729    0.000008085
     16       29           0.000001643    0.000001554   -0.000000583
     17        1          -0.000003010    0.000002842    0.000007437
     18        1           0.000000205   -0.000001543    0.000005189
     19        1          -0.000000235   -0.000002721   -0.000004740
     20        6           0.000000148    0.000003031    0.000001741
     21        6          -0.000001387   -0.000002159   -0.000000548
     22        1          -0.000001891    0.000003812    0.000004529
     23        6          -0.000001730    0.000000488    0.000004824
     24        1           0.000000177    0.000001081    0.000003694
     25        8           0.000001727    0.000001189   -0.000000360
     26        6           0.000004219   -0.000003756   -0.000007453
     27        1           0.000000198    0.000001452    0.000002243
     28        7          -0.000004981    0.000001196   -0.000003176
     29        6          -0.000004801    0.000015043    0.000014204
     30        8          -0.000010531    0.000004431    0.000001238
     31        1           0.000000351   -0.000001689    0.000000110
     32        1           0.000000046    0.000001833    0.000004505
     33        8          -0.000003107   -0.000001532    0.000001962
     34        8          -0.000005570   -0.000004555   -0.000011914
     35       17           0.000004694   -0.000006922    0.000008968
     36        1          -0.000008836    0.000004060    0.000000923
     37        1          -0.000001763    0.000001194   -0.000000692
     38        1          -0.000001816    0.000003988    0.000000797
     39        1           0.000005347   -0.000004755    0.000012102
     40        1          -0.000000379    0.000003674    0.000003514
     41        1           0.000000600    0.000002605   -0.000005067
     42        8          -0.000001462   -0.000008222   -0.000004208
     43        1           0.000001781   -0.000001353    0.000000180
     44        1           0.000000018    0.000006643    0.000001667
     45        1           0.000006243   -0.000001252    0.000000901
     46        1           0.000002334    0.000001879   -0.000001260
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016220 RMS     0.000005313
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jun 12 03:16:03 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000039047 RMS     0.000007500
 Search for a local minimum.
 Step number   4 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .74997D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.08D-06 DEPred=-1.68D-06 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 3.90D-02 DXNew= 6.6066D-01 1.1694D-01
 Trust test= 1.24D+00 RLast= 3.90D-02 DXMaxT set to 3.93D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00028   0.00074   0.00103   0.00112   0.00156
     Eigenvalues ---    0.00177   0.00184   0.00210   0.00215   0.00281
     Eigenvalues ---    0.00297   0.00318   0.00351   0.00408   0.00476
     Eigenvalues ---    0.00650   0.00726   0.00785   0.00932   0.01232
     Eigenvalues ---    0.01325   0.01583   0.01692   0.01923   0.01994
     Eigenvalues ---    0.02147   0.02358   0.02813   0.03176   0.03193
     Eigenvalues ---    0.03387   0.03636   0.03894   0.03901   0.03964
     Eigenvalues ---    0.04125   0.04317   0.04403   0.04539   0.04710
     Eigenvalues ---    0.04739   0.04771   0.04816   0.04837   0.04858
     Eigenvalues ---    0.04887   0.04917   0.04948   0.05070   0.05138
     Eigenvalues ---    0.05195   0.05390   0.05854   0.05994   0.06275
     Eigenvalues ---    0.06684   0.07086   0.07769   0.08087   0.08315
     Eigenvalues ---    0.09508   0.10206   0.10422   0.11517   0.12654
     Eigenvalues ---    0.12679   0.12990   0.13104   0.13509   0.13800
     Eigenvalues ---    0.14116   0.14236   0.14640   0.14995   0.15163
     Eigenvalues ---    0.15369   0.15864   0.16118   0.16130   0.16530
     Eigenvalues ---    0.17567   0.18632   0.19126   0.19532   0.19654
     Eigenvalues ---    0.20393   0.20939   0.22762   0.24768   0.25787
     Eigenvalues ---    0.26023   0.28280   0.28975   0.30664   0.31234
     Eigenvalues ---    0.32029   0.32121   0.34203   0.34414   0.34759
     Eigenvalues ---    0.34783   0.34930   0.34932   0.34942   0.35141
     Eigenvalues ---    0.35260   0.35318   0.35494   0.35565   0.35785
     Eigenvalues ---    0.36034   0.36141   0.36402   0.36470   0.36526
     Eigenvalues ---    0.38273   0.41071   0.44956   0.46985   0.47089
     Eigenvalues ---    0.47582   0.48032   0.48737   0.54757   0.55052
     Eigenvalues ---    0.55079   0.57054   0.57281   0.57996   0.71595
     Eigenvalues ---    0.86654   0.88541
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-3.23237602D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  9.79D-05 SmlDif=  1.00D-05
 RMS Error=  0.3774121428D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.45299   -0.47705    0.02433   -0.00027
 Iteration  1 RMS(Cart)=  0.00226571 RMS(Int)=  0.00000169
 Iteration  2 RMS(Cart)=  0.00000227 RMS(Int)=  0.00000075
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000075
 ITry= 1 IFail=0 DXMaxC= 8.93D-03 DCOld= 1.00D+10 DXMaxT= 3.93D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91899  -0.00001   0.00008   0.00000   0.00008   2.91907
    R2        2.85962  -0.00001  -0.00004  -0.00001  -0.00005   2.85958
    R3        2.78676  -0.00002   0.00005  -0.00001   0.00004   2.78680
    R4        2.05119   0.00000  -0.00006   0.00000  -0.00006   2.05113
    R5        2.88119   0.00000  -0.00003   0.00000  -0.00003   2.88116
    R6        2.88298   0.00000   0.00002   0.00000   0.00003   2.88300
    R7        2.05585   0.00001   0.00000   0.00000   0.00000   2.05585
    R8        2.05240   0.00000  -0.00001   0.00000  -0.00001   2.05239
    R9        2.05119   0.00000   0.00000   0.00000   0.00000   2.05119
   R10        2.04711   0.00000   0.00001   0.00000   0.00001   2.04712
   R11        2.05385   0.00001   0.00002   0.00000   0.00002   2.05386
   R12        2.05332   0.00000   0.00002   0.00000   0.00002   2.05334
   R13        2.04986   0.00000  -0.00001   0.00000  -0.00001   2.04985
   R14        2.28287   0.00000  -0.00002   0.00000  -0.00002   2.28286
   R15        2.46996   0.00001   0.00004   0.00001   0.00004   2.47001
   R16        3.82887   0.00000  -0.00084  -0.00003  -0.00087   3.82800
   R17        1.90620  -0.00001  -0.00002  -0.00001  -0.00003   1.90617
   R18        1.90781   0.00000  -0.00003  -0.00001  -0.00003   1.90778
   R19        3.82779   0.00002   0.00033   0.00004   0.00037   3.82816
   R20        3.80895   0.00001   0.00013   0.00001   0.00013   3.80908
   R21        4.12723   0.00000  -0.00096  -0.00018  -0.00115   4.12609
   R22        4.44911   0.00001   0.00002  -0.00022  -0.00020   4.44891
   R23        2.05656   0.00001   0.00003   0.00000   0.00003   2.05659
   R24        2.04878   0.00000   0.00001   0.00000   0.00001   2.04879
   R25        2.05517   0.00001   0.00003   0.00000   0.00003   2.05520
   R26        2.88596   0.00000   0.00003   0.00000   0.00002   2.88599
   R27        2.05014   0.00000   0.00000   0.00000   0.00000   2.05014
   R28        2.88698   0.00000   0.00000   0.00000   0.00000   2.88698
   R29        2.92115   0.00001   0.00003   0.00001   0.00004   2.92118
   R30        2.05567   0.00000   0.00000   0.00000   0.00000   2.05567
   R31        2.04302   0.00000  -0.00002   0.00000  -0.00001   2.04301
   R32        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R33        2.47244   0.00000   0.00003   0.00001   0.00004   2.47248
   R34        1.81460   0.00000  -0.00001   0.00000  -0.00001   1.81459
   R35        2.77638   0.00002  -0.00003   0.00000  -0.00003   2.77635
   R36        2.87311   0.00001   0.00000   0.00001   0.00001   2.87312
   R37        2.05620   0.00000  -0.00001   0.00000  -0.00001   2.05619
   R38        1.90761   0.00000   0.00000   0.00000   0.00000   1.90761
   R39        1.91930   0.00000   0.00000   0.00000   0.00000   1.91930
   R40        2.28219  -0.00001  -0.00003  -0.00001  -0.00003   2.28216
   R41        1.79956   0.00000   0.00000   0.00000   0.00000   1.79955
   R42        1.80893   0.00000   0.00001   0.00001   0.00001   1.80894
   R43        3.71072   0.00000  -0.00019  -0.00010  -0.00029   3.71044
   R44        1.80387  -0.00001   0.00000   0.00000   0.00000   1.80387
   R45        1.80380  -0.00001  -0.00001   0.00000  -0.00001   1.80378
   R46        1.81471   0.00000  -0.00001   0.00000  -0.00001   1.81471
    A1        2.00919   0.00000  -0.00055   0.00002  -0.00053   2.00866
    A2        1.95898  -0.00001  -0.00014  -0.00001  -0.00015   1.95883
    A3        1.89918   0.00001   0.00006   0.00001   0.00006   1.89924
    A4        1.89103   0.00000   0.00023   0.00001   0.00024   1.89127
    A5        1.83114   0.00000   0.00034  -0.00003   0.00031   1.83145
    A6        1.86487   0.00000   0.00014   0.00000   0.00014   1.86501
    A7        1.97252   0.00002   0.00002   0.00001   0.00003   1.97254
    A8        1.96771  -0.00003  -0.00021   0.00000  -0.00021   1.96751
    A9        1.81401   0.00000   0.00005  -0.00001   0.00004   1.81405
   A10        1.94767   0.00001   0.00001   0.00000   0.00000   1.94767
   A11        1.86632  -0.00001   0.00004   0.00000   0.00003   1.86636
   A12        1.88554   0.00001   0.00011   0.00001   0.00012   1.88567
   A13        1.94090   0.00000  -0.00002   0.00000  -0.00002   1.94088
   A14        1.90825   0.00000   0.00001   0.00000   0.00001   1.90826
   A15        1.95290   0.00000   0.00000   0.00000   0.00000   1.95290
   A16        1.88266   0.00000   0.00002   0.00000   0.00002   1.88268
   A17        1.89093   0.00000   0.00000   0.00000   0.00000   1.89092
   A18        1.88608   0.00000   0.00000   0.00000   0.00000   1.88608
   A19        1.96779  -0.00002  -0.00003   0.00000  -0.00004   1.96775
   A20        1.94218   0.00000  -0.00005   0.00000  -0.00005   1.94213
   A21        1.91660   0.00001   0.00008   0.00001   0.00009   1.91669
   A22        1.88617   0.00000  -0.00008   0.00001  -0.00007   1.88610
   A23        1.86971   0.00001   0.00010   0.00000   0.00009   1.86981
   A24        1.87778   0.00000  -0.00001  -0.00001  -0.00002   1.87776
   A25        2.15161  -0.00001   0.00011   0.00005   0.00016   2.15177
   A26        1.98547   0.00001  -0.00016  -0.00002  -0.00019   1.98528
   A27        2.14559   0.00000   0.00006  -0.00002   0.00004   2.14563
   A28        2.56633   0.00001  -0.00101  -0.00003  -0.00103   2.56529
   A29        1.89181  -0.00001  -0.00022  -0.00004  -0.00027   1.89154
   A30        1.91764  -0.00001  -0.00001   0.00002   0.00001   1.91765
   A31        2.00620   0.00001   0.00030   0.00004   0.00033   2.00653
   A32        1.85258   0.00000  -0.00013   0.00002  -0.00011   1.85246
   A33        1.90621   0.00000  -0.00044  -0.00001  -0.00044   1.90577
   A34        1.88337   0.00001   0.00047  -0.00002   0.00045   1.88382
   A35        1.55399   0.00001   0.00041   0.00006   0.00046   1.55446
   A36        1.59592   0.00000  -0.00029   0.00000  -0.00029   1.59563
   A37        1.52609  -0.00001  -0.00012  -0.00007  -0.00018   1.52591
   A38        1.60315   0.00000  -0.00002   0.00001  -0.00001   1.60314
   A39        1.88986   0.00000   0.00002   0.00000   0.00002   1.88988
   A40        1.97351   0.00000   0.00003  -0.00001   0.00002   1.97353
   A41        1.87243   0.00000  -0.00001   0.00000  -0.00001   1.87242
   A42        1.94067   0.00000  -0.00002   0.00002   0.00000   1.94067
   A43        1.87828   0.00000  -0.00001   0.00000  -0.00001   1.87827
   A44        1.90555   0.00000   0.00000  -0.00001  -0.00001   1.90554
   A45        1.88698   0.00000   0.00002  -0.00002   0.00000   1.88698
   A46        1.90079   0.00000   0.00000  -0.00001  -0.00001   1.90078
   A47        1.88548   0.00000   0.00001   0.00001   0.00002   1.88551
   A48        1.90201   0.00000  -0.00006   0.00001  -0.00005   1.90195
   A49        1.94431   0.00000  -0.00009   0.00004  -0.00005   1.94426
   A50        1.94295   0.00000   0.00012  -0.00003   0.00009   1.94304
   A51        1.92328   0.00000   0.00001   0.00000   0.00001   1.92328
   A52        1.96686   0.00000   0.00003  -0.00001   0.00002   1.96688
   A53        1.91396   0.00000  -0.00004   0.00001  -0.00003   1.91393
   A54        1.89147   0.00000  -0.00001   0.00000  -0.00001   1.89146
   A55        1.87954   0.00000  -0.00001   0.00000  -0.00001   1.87953
   A56        1.88632   0.00000   0.00002   0.00000   0.00002   1.88634
   A57        1.91380   0.00000  -0.00001  -0.00001  -0.00002   1.91379
   A58        2.00326  -0.00002  -0.00013   0.00003  -0.00010   2.00316
   A59        2.00941  -0.00002   0.00010  -0.00002   0.00008   2.00949
   A60        1.89335   0.00001   0.00004  -0.00001   0.00002   1.89337
   A61        1.85890   0.00004  -0.00003   0.00003   0.00000   1.85889
   A62        1.85954   0.00000   0.00007  -0.00001   0.00005   1.85959
   A63        1.82585   0.00000  -0.00003  -0.00001  -0.00004   1.82581
   A64        2.01203   0.00004   0.00026  -0.00001   0.00025   2.01228
   A65        1.82248  -0.00001  -0.00012   0.00001  -0.00011   1.82237
   A66        1.89951  -0.00002  -0.00006   0.00001  -0.00006   1.89945
   A67        1.92605  -0.00001   0.00000   0.00000   0.00000   1.92605
   A68        1.93041  -0.00001   0.00003   0.00000   0.00004   1.93045
   A69        1.86526   0.00000  -0.00014  -0.00001  -0.00015   1.86511
   A70        2.01275  -0.00001  -0.00003  -0.00002  -0.00005   2.01270
   A71        2.13252   0.00000   0.00003   0.00001   0.00004   2.13256
   A72        2.13748   0.00002   0.00000   0.00001   0.00001   2.13749
   A73        1.85809   0.00000   0.00002   0.00000   0.00002   1.85811
   A74        2.27334   0.00000   0.00017   0.00013   0.00029   2.27363
   A75        1.78760   0.00001  -0.00036   0.00005  -0.00031   1.78729
   A76        2.06360   0.00001  -0.00062   0.00000  -0.00062   2.06298
   A77        2.18663  -0.00001  -0.00079  -0.00015  -0.00094   2.18569
   A78        1.87322   0.00000   0.00000  -0.00003  -0.00003   1.87319
   A79        2.55164   0.00001   0.00062   0.00006   0.00069   2.55233
   A80        1.92365   0.00001   0.00004   0.00000   0.00005   1.92369
   A81        2.76434   0.00001  -0.00014  -0.00014  -0.00028   2.76405
   A82        3.19907   0.00000  -0.00031   0.00001  -0.00030   3.19877
   A83        3.12924  -0.00001  -0.00013  -0.00006  -0.00019   3.12905
   A84        3.19499   0.00001   0.00017   0.00003   0.00020   3.19519
   A85        3.06284   0.00000  -0.00006   0.00001  -0.00005   3.06279
    D1       -1.37179   0.00000  -0.00057   0.00001  -0.00056  -1.37235
    D2        0.85712   0.00000  -0.00073   0.00002  -0.00071   0.85641
    D3        2.89452   0.00000  -0.00066   0.00002  -0.00064   2.89388
    D4        2.73736   0.00000  -0.00032  -0.00001  -0.00033   2.73702
    D5       -1.31692   0.00000  -0.00047  -0.00001  -0.00048  -1.31741
    D6        0.72047   0.00000  -0.00041   0.00000  -0.00041   0.72006
    D7        0.67709   0.00000  -0.00045   0.00000  -0.00046   0.67664
    D8        2.90600   0.00001  -0.00060   0.00000  -0.00060   2.90539
    D9       -1.33979   0.00000  -0.00054   0.00001  -0.00053  -1.34033
   D10       -2.28463   0.00002   0.00354  -0.00009   0.00345  -2.28117
   D11        0.89058   0.00001   0.00319  -0.00006   0.00313   0.89371
   D12       -0.07544   0.00000   0.00313  -0.00008   0.00305  -0.07239
   D13        3.09977   0.00000   0.00277  -0.00004   0.00273   3.10250
   D14        1.91165   0.00000   0.00356  -0.00009   0.00347   1.91512
   D15       -1.19633   0.00000   0.00320  -0.00006   0.00314  -1.19319
   D16       -1.36443   0.00000  -0.00313   0.00009  -0.00304  -1.36747
   D17        0.65283  -0.00001  -0.00341   0.00009  -0.00332   0.64951
   D18        2.78078   0.00000  -0.00259   0.00010  -0.00249   2.77829
   D19        2.68076   0.00000  -0.00248   0.00005  -0.00243   2.67834
   D20       -1.58516  -0.00001  -0.00277   0.00006  -0.00271  -1.58787
   D21        0.54279   0.00000  -0.00195   0.00007  -0.00187   0.54092
   D22        0.71606   0.00000  -0.00304   0.00008  -0.00296   0.71310
   D23        2.73332  -0.00001  -0.00333   0.00009  -0.00324   2.73007
   D24       -1.42192   0.00000  -0.00251   0.00010  -0.00241  -1.42433
   D25       -0.90740  -0.00001  -0.00053   0.00004  -0.00049  -0.90789
   D26       -2.98448  -0.00001  -0.00055   0.00004  -0.00051  -2.98499
   D27        1.20988  -0.00001  -0.00055   0.00003  -0.00051   1.20937
   D28        3.13643   0.00001  -0.00027   0.00003  -0.00024   3.13619
   D29        1.05935   0.00001  -0.00029   0.00003  -0.00025   1.05910
   D30       -1.02947   0.00001  -0.00029   0.00003  -0.00026  -1.02973
   D31        1.07801   0.00000  -0.00043   0.00002  -0.00041   1.07760
   D32       -0.99906   0.00000  -0.00045   0.00002  -0.00043  -0.99949
   D33       -3.08789   0.00000  -0.00045   0.00002  -0.00043  -3.08831
   D34        0.92261  -0.00001  -0.00108   0.00004  -0.00104   0.92157
   D35       -1.19997  -0.00001  -0.00092   0.00003  -0.00089  -1.20086
   D36        3.00603  -0.00001  -0.00093   0.00004  -0.00089   3.00514
   D37       -3.11866   0.00000  -0.00122   0.00005  -0.00117  -3.11983
   D38        1.04194   0.00000  -0.00106   0.00004  -0.00102   1.04092
   D39       -1.03524   0.00000  -0.00106   0.00004  -0.00102  -1.03626
   D40       -1.07182   0.00000  -0.00110   0.00005  -0.00105  -1.07287
   D41        3.08878   0.00000  -0.00094   0.00004  -0.00090   3.08788
   D42        1.01160   0.00000  -0.00095   0.00005  -0.00090   1.01070
   D43       -2.84363   0.00000   0.00202   0.00064   0.00266  -2.84097
   D44        0.26131   0.00000   0.00241   0.00061   0.00301   0.26432
   D45        3.10325   0.00000   0.00044  -0.00006   0.00038   3.10363
   D46       -0.00486   0.00000   0.00008  -0.00003   0.00006  -0.00481
   D47        2.39655   0.00000  -0.00362  -0.00018  -0.00380   2.39276
   D48       -1.90652   0.00000   0.00075  -0.00009   0.00065  -1.90587
   D49        1.15583   0.00000   0.00068  -0.00009   0.00059   1.15642
   D50        2.24645   0.00000   0.00116  -0.00006   0.00111   2.24756
   D51       -0.97438   0.00000   0.00110  -0.00005   0.00105  -0.97333
   D52        0.23987   0.00000   0.00130  -0.00006   0.00123   0.24110
   D53       -2.98096   0.00000   0.00123  -0.00006   0.00117  -2.97979
   D54       -2.84576   0.00001   0.00128  -0.00005   0.00123  -2.84453
   D55        1.29650   0.00000   0.00121  -0.00006   0.00115   1.29766
   D56       -0.69069   0.00000   0.00152  -0.00005   0.00148  -0.68922
   D57        1.28710   0.00001   0.00183  -0.00001   0.00181   1.28891
   D58       -0.85383   0.00000   0.00176  -0.00002   0.00174  -0.85209
   D59       -2.84102   0.00001   0.00207  -0.00002   0.00206  -2.83897
   D60       -0.72576   0.00000   0.00183  -0.00003   0.00180  -0.72395
   D61       -2.86668  -0.00001   0.00176  -0.00004   0.00173  -2.86496
   D62        1.42931   0.00000   0.00207  -0.00003   0.00205   1.43135
   D63       -0.97401   0.00000   0.00061   0.00004   0.00064  -0.97336
   D64       -3.09005   0.00000   0.00054   0.00004   0.00058  -3.08947
   D65        1.20609   0.00000   0.00079   0.00004   0.00083   1.20692
   D66        2.24634   0.00001   0.00067   0.00003   0.00070   2.24703
   D67        0.13029   0.00000   0.00060   0.00003   0.00063   0.13092
   D68       -1.85675   0.00001   0.00085   0.00003   0.00088  -1.85587
   D69        1.27389   0.00000  -0.00042  -0.00031  -0.00073   1.27316
   D70       -1.21450   0.00000   0.00216   0.00002   0.00218  -1.21232
   D71       -1.81900   0.00001  -0.00024  -0.00027  -0.00051  -1.81951
   D72        1.97580   0.00001   0.00235   0.00005   0.00240   1.97819
   D73       -0.95285   0.00000   0.00013  -0.00001   0.00012  -0.95273
   D74       -3.01638   0.00000   0.00015   0.00001   0.00016  -3.01622
   D75        1.11632   0.00000   0.00010   0.00002   0.00012   1.11644
   D76       -3.08324   0.00000   0.00010  -0.00002   0.00008  -3.08317
   D77        1.13641   0.00000   0.00013  -0.00001   0.00012   1.13653
   D78       -1.01408   0.00000   0.00008   0.00000   0.00008  -1.01400
   D79        1.13013   0.00000   0.00013  -0.00002   0.00010   1.13023
   D80       -0.93340   0.00000   0.00015  -0.00001   0.00014  -0.93326
   D81       -3.08389   0.00000   0.00010   0.00000   0.00010  -3.08379
   D82       -3.09404   0.00000  -0.00013   0.00008  -0.00004  -3.09408
   D83        1.07402   0.00000  -0.00014   0.00009  -0.00005   1.07397
   D84       -1.02801   0.00000  -0.00015   0.00009  -0.00006  -1.02807
   D85       -1.03921   0.00000  -0.00014   0.00006  -0.00008  -1.03929
   D86        3.12884   0.00000  -0.00016   0.00007  -0.00008   3.12875
   D87        1.02682   0.00000  -0.00017   0.00007  -0.00010   1.02672
   D88        1.11209   0.00000  -0.00022   0.00009  -0.00012   1.11197
   D89       -1.00305   0.00000  -0.00023   0.00011  -0.00013  -1.00317
   D90       -3.10507   0.00000  -0.00024   0.00010  -0.00014  -3.10521
   D91        1.43581   0.00001  -0.00055   0.00027  -0.00028   1.43553
   D92       -0.73203  -0.00001  -0.00048   0.00023  -0.00026  -0.73228
   D93       -2.77027   0.00000  -0.00053   0.00026  -0.00027  -2.77054
   D94       -0.63425   0.00001  -0.00053   0.00026  -0.00027  -0.63452
   D95       -2.80209  -0.00001  -0.00046   0.00022  -0.00024  -2.80233
   D96        1.44285   0.00000  -0.00051   0.00026  -0.00025   1.44260
   D97       -2.76119   0.00001  -0.00047   0.00025  -0.00023  -2.76142
   D98        1.35416  -0.00001  -0.00040   0.00020  -0.00020   1.35396
   D99       -0.68409   0.00000  -0.00045   0.00024  -0.00021  -0.68430
   D100      -3.09729   0.00001   0.00022   0.00004   0.00027  -3.09702
   D101       0.01326   0.00000   0.00006   0.00003   0.00009   0.01335
   D102      -2.82298  -0.00001  -0.00045  -0.00014  -0.00059  -2.82357
   D103      -0.76405   0.00000  -0.00044  -0.00013  -0.00057  -0.76462
   D104       1.29626  -0.00001  -0.00059  -0.00014  -0.00073   1.29552
   D105      -0.57750  -0.00002  -0.00044  -0.00012  -0.00056  -0.57806
   D106       1.48143  -0.00001  -0.00043  -0.00012  -0.00054   1.48089
   D107      -2.74145  -0.00001  -0.00058  -0.00013  -0.00071  -2.74216
   D108       1.36428  -0.00001  -0.00046  -0.00013  -0.00059   1.36369
   D109      -2.85997   0.00000  -0.00045  -0.00012  -0.00057  -2.86055
   D110      -0.79967   0.00000  -0.00060  -0.00014  -0.00074  -0.80040
   D111      -0.56049  -0.00001  -0.00081  -0.00001  -0.00082  -0.56131
   D112       2.61225   0.00000  -0.00065   0.00001  -0.00065   2.61160
   D113      -2.80238   0.00000  -0.00069  -0.00006  -0.00074  -2.80312
   D114       0.37036   0.00001  -0.00053  -0.00004  -0.00057   0.36979
   D115       1.51569  -0.00001  -0.00074  -0.00005  -0.00078   1.51491
   D116      -1.59476   0.00000  -0.00057  -0.00003  -0.00060  -1.59536
   D117       0.37105  -0.00001   0.00237   0.00113   0.00350   0.37454
   D118       2.59826   0.00002   0.00267   0.00113   0.00380   2.60206
   D119      -1.58783   0.00000   0.00261   0.00112   0.00372  -1.58410
   D120       2.55283   0.00000   0.00062   0.00020   0.00082   2.55365
   D121       0.12636   0.00000   0.00066   0.00001   0.00067   0.12703
   D122      -2.51207   0.00000  -0.00318  -0.00140  -0.00458  -2.51666
   D123      -0.33882   0.00001  -0.00344  -0.00124  -0.00468  -0.34350
         Item               Value     Threshold  Converged?
 Maximum Force            0.000039     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.008934     0.001800     NO 
 RMS     Displacement     0.002265     0.001200     NO 
 Predicted change in Energy=-1.747389D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jun 12 03:16:05 2021, MaxMem=  4294967296 cpu:        25.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.985454    0.367031    0.296962
      2          6           0        4.285079    0.851351   -0.383135
      3          6           0        5.544794    0.388028    0.340051
      4          1           0        5.505540    0.637420    1.396380
      5          1           0        6.408815    0.886473   -0.087973
      6          1           0        5.693635   -0.680984    0.247472
      7          6           0        4.334208    0.512089   -1.869742
      8          1           0        3.453917    0.853608   -2.407991
      9          1           0        4.430821   -0.558732   -2.026800
     10          1           0        5.193914    0.989417   -2.327681
     11          6           0        2.613400   -1.072936    0.017833
     12          8           0        1.511380   -1.415761   -0.339065
     13          7           0        1.829330    1.218929   -0.038317
     14          1           0        1.879164    2.057083    0.520693
     15          1           0        1.891676    1.519051   -1.000208
     16         29           0        0.019790    0.347869    0.227343
     17          1           0       -4.525428    0.115127    1.059673
     18          1           0       -3.638829   -2.181171    1.297437
     19          1           0       -3.975801   -2.504533   -0.399584
     20          6           0       -4.281034   -1.918626    0.464326
     21          6           0       -4.271780   -0.424331    0.149155
     22          1           0       -5.125992   -0.700992   -1.815153
     23          6           0       -5.333195   -0.133590   -0.910467
     24          1           0       -5.387017    0.914442   -1.170361
     25          8           0       -3.681529    2.296869   -0.389537
     26          6           0       -2.873354    0.046153   -0.311954
     27          1           0       -5.289259   -2.221299    0.726726
     28          7           0       -1.748052   -0.610333    0.367175
     29          6           0       -2.628112    1.542886   -0.206004
     30          8           0       -1.532461    2.007385   -0.000472
     31          1           0       -3.428260    3.222019   -0.344710
     32          1           0       -6.307878   -0.440391   -0.544758
     33          8           0       -0.713481   -3.226892   -0.455994
     34          8           0       -0.220558    0.268714   -1.941375
     35         17           0        0.340635    0.256158    2.557836
     36          1           0        0.298006   -0.366687   -2.429800
     37          1           0       -0.882832   -3.838930   -1.165622
     38          1           0        0.193845   -2.938944   -0.556855
     39          1           0       -0.351639    1.024978   -2.508819
     40          1           0        4.243937    1.934119   -0.285836
     41          1           0        3.113223    0.419276    1.373558
     42          8           0        3.584942   -1.919521    0.236548
     43          1           0        3.284859   -2.817617    0.076702
     44          1           0       -2.767197   -0.175015   -1.372026
     45          1           0       -1.923524   -0.670398    1.359453
     46          1           0       -1.632925   -1.561521    0.030230
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544708   0.000000
     3  C    2.559788   1.524646   0.000000
     4  H    2.762727   2.168401   1.086079   0.000000
     5  H    3.483876   2.144437   1.085443   1.755346   0.000000
     6  H    2.904312   2.174798   1.083287   1.758851   1.755257
     7  C    2.556322   1.525620   2.522716   3.472072   2.760228
     8  H    2.788007   2.188808   3.484289   4.327717   3.756992
     9  H    2.888943   2.170532   2.781955   3.782058   3.124120
    10  H    3.486173   2.150884   2.757096   3.753617   2.550073
    11  C    1.513222   2.580342   3.291095   3.631829   4.272664
    12  O    2.399119   3.582617   4.470266   4.814627   5.417398
    13  N    1.474708   2.506933   3.825994   3.988863   4.591805
    14  H    2.032292   2.838860   4.031776   3.991601   4.717897
    15  H    2.050890   2.560270   4.052256   4.425034   4.651546
    16  Cu   2.966543   4.338072   5.526299   5.616399   6.419436
    17  H    7.553710   8.958167  10.099589  10.050198  11.021331
    18  H    7.167664   8.649210   9.584169   9.569416  10.596459
    19  H    7.562415   8.916522   9.977759  10.148555  10.928690
    20  C    7.619324   9.042636  10.093710  10.157713  11.065555
    21  C    7.301749   8.667787   9.851978   9.913569  10.763343
    22  H    8.449690   9.645139  10.940591  11.186365  11.770938
    23  C    8.420715   9.682943  10.962049  11.108293  11.814899
    24  H    8.517685   9.704285  11.048209  11.194315  11.845421
    25  O    6.974541   8.096691   9.449920   9.505025  10.192900
    26  C    5.899099   7.203927   8.450278   8.571689   9.322820
    27  H    8.680728  10.116369  11.150552  11.186975  12.131238
    28  N    4.833865   6.252852   7.360914   7.431739   8.305545
    29  C    5.757407   6.949950   8.272138   8.339292   9.061505
    30  O    4.815681   5.943620   7.268136   7.304892   8.020472
    31  H    7.049711   8.069519   9.434834   9.461729  10.113789
    32  H    9.366239  10.672650  11.914486  12.020255  12.793885
    33  O    5.212039   6.451587   7.270993   7.552511   8.233002
    34  O    3.911308   4.802952   6.201485   6.638129   6.911246
    35  Cl   3.481223   4.956027   5.658553   5.307596   6.649843
    36  H    3.898198   4.644266   5.980840   6.539594   6.663074
    37  H    5.898551   7.022701   7.838916   8.210533   8.755506
    38  H    4.410392   5.579849   6.364419   6.694745   7.312969
    39  H    4.409251   5.103708   6.579490   7.050343   7.182160
    40  H    2.092652   1.087909   2.115268   2.470409   2.413175
    41  H    1.085409   2.155436   2.642281   2.402350   3.635282
    42  O    2.364605   2.924368   3.029276   3.401742   3.994142
    43  H    3.206266   3.830563   3.931007   4.313960   4.848350
    44  H    6.014344   7.194855   8.505141   8.761410   9.326026
    45  H    5.128666   6.625638   7.611518   7.543390   8.599230
    46  H    5.011974   6.404341   7.444217   7.593378   8.406915
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784612   0.000000
     8  H    3.797736   1.086857   0.000000
     9  H    2.604219   1.086582   1.759078   0.000000
    10  H    3.109883   1.084732   1.747136   1.752029   0.000000
    11  C    3.113553   3.006065   3.209776   2.783514   4.051393
    12  O    4.286628   3.745389   3.633723   3.479380   4.827062
    13  N    4.315576   3.182476   2.896221   3.725843   4.076063
    14  H    4.703388   3.758781   3.536296   4.454567   4.498968
    15  H    4.566373   2.781371   2.205734   3.437780   3.598259
    16  Cu   5.766408   4.799889   4.358209   5.035900   5.806142
    17  H   10.282155   9.339818   8.731552   9.497095  10.329770
    18  H    9.510409   8.991885   8.558453   8.877055  10.060390
    19  H    9.861136   8.962009   8.397113   8.780960  10.000445
    20  C   10.053498   9.250873   8.704307   9.162502  10.296925
    21  C    9.969204   8.889086   8.237628   8.971516   9.885988
    22  H   11.014498   9.537816   8.739741   9.560215  10.469987
    23  C   11.100967   9.736313   8.968304   9.836817  10.681277
    24  H   11.284347   9.754651   8.927347   9.964621  10.644299
    25  O    9.857337   8.344368   7.554584   8.754731   9.178198
    26  C    8.615973   7.388690   6.714142   7.527121   8.368614
    27  H   11.100731  10.335578   9.783897  10.238457  11.381345
    28  N    7.442985   6.577045   6.074961   6.626632   7.616583
    29  C    8.625701   7.232183   6.504993   7.586873   8.123542
    30  O    7.713966   6.336236   5.656086   6.800860   7.190012
    31  H    9.939471   8.362138   7.565107   8.881929   9.124613
    32  H   12.030038  10.766466  10.021911  10.841130  11.726652
    33  O    6.930199   6.438775   6.150446   6.004195   7.495184
    34  O    6.377355   4.561826   3.749880   4.725177   5.475870
    35  Cl   5.905136   5.968046   5.891427   6.197787   6.925335
    36  H    6.031532   4.168553   3.383692   4.156856   5.081275
    37  H    7.430974   6.829690   6.509285   6.303669   7.847940
    38  H    5.999418   5.547604   5.332751   5.077215   6.600647
    39  H    6.859504   4.756957   3.810747   5.060871   5.548625
    40  H    3.037237   2.130511   2.509019   3.046340   2.442140
    41  H    3.022775   3.466758   3.821626   3.775579   4.284099
    42  O    2.445542   3.303117   3.834188   2.773085   4.198330
    43  H    3.224370   3.997089   4.436234   3.292493   4.890711
    44  H    8.629280   7.151908   6.390114   7.237917   8.102374
    45  H    7.697904   7.140391   6.740408   7.201172   8.185833
    46  H    7.382481   6.596698   6.136263   6.481202   7.659814
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208036   0.000000
    13  N    2.422925   2.670793   0.000000
    14  H    3.254073   3.596540   1.008701   0.000000
    15  H    2.876750   3.032303   1.009552   1.613313   0.000000
    16  Cu   2.964691   2.378246   2.025773   2.542585   2.526362
    17  H    7.311620   6.383035   6.542700   6.714201   6.884282
    18  H    6.477340   5.457897   6.576145   7.001026   7.039695
    19  H    6.755832   5.594483   6.906101   7.479028   7.139836
    20  C    6.960443   5.869445   6.887195   7.331949   7.215597
    21  C    6.916909   5.887804   6.321313   6.643009   6.563989
    22  H    7.962183   6.836991   7.431000   7.882599   7.405430
    23  C    8.055587   6.987037   7.341099   7.672379   7.412020
    24  H    8.328754   7.328628   7.310944   7.547362   7.305742
    25  O    7.151759   6.383766   5.626267   5.639798   5.660259
    26  C    5.609419   4.622101   4.854433   5.227194   5.034742
    27  H    8.017062   6.930621   7.943222   8.350647   8.278789
    28  N    4.399807   3.430946   4.038352   4.505038   4.433016
    29  C    5.862258   5.089862   4.472344   4.594347   4.589097
    30  O    5.164966   4.593206   3.453221   3.451560   3.600369
    31  H    7.421571   6.775624   5.634580   5.502249   5.624188
    32  H    8.961351   7.882541   8.320095   8.625556   8.442720
    33  O    3.991513   2.871215   5.138645   5.966248   5.441230
    34  O    3.697274   2.899045   2.954079   3.697144   2.628815
    35  Cl   3.658356   3.543726   3.143748   3.124156   4.081704
    36  H    3.442491   2.635149   3.252434   4.132812   2.852985
    37  H    4.612475   3.505310   5.848811   6.725716   6.035994
    38  H    3.109099   2.025690   4.497956   5.381608   4.790920
    39  H    4.424553   3.759772   3.301156   3.901239   2.748177
    40  H    3.434129   4.323354   2.530432   2.501552   2.493139
    41  H    2.077140   2.977640   2.069109   2.220966   2.887291
    42  O    1.307072   2.210150   3.606604   4.336335   4.027468
    43  H    1.870357   2.298541   4.292494   5.092722   4.680533
    44  H    5.629280   4.573039   4.984970   5.491204   4.971238
    45  H    4.748226   3.903728   4.428005   4.754272   4.991737
    46  H    4.274358   3.169271   4.441037   5.066519   4.793176
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.626656   0.000000
    18  H    4.574564   2.472968   0.000000
    19  H    4.949139   3.048629   1.760112   0.000000
    20  C    4.867263   2.133147   1.084174   1.087564   0.000000
    21  C    4.361190   1.088299   2.192182   2.171625   1.527198
    22  H    5.634800   3.048172   3.753771   2.565060   2.718935
    23  C    5.493712   2.143782   3.455185   2.779369   2.486655
    24  H    5.613211   2.520773   4.327702   3.778229   3.452777
    25  O    4.228345   2.751795   4.785451   4.810421   4.342681
    26  C    2.958404   2.148364   2.852554   2.780120   2.538608
    27  H    5.919123   2.480560   1.746780   1.753274   1.084888
    28  N    2.015681   2.952907   2.628299   3.023041   2.852555
    29  C    2.937217   2.690770   4.141314   4.270286   3.894042
    30  O    2.283719   3.696269   4.864705   5.146513   4.815003
    31  H    4.525155   3.581739   5.651146   5.752930   5.273328
    32  H    6.423151   2.461692   3.680736   3.117746   2.703983
    33  O    3.712621   5.291245   3.567311   3.341813   3.909729
    34  O    2.183431   5.249932   5.308146   4.916285   5.201857
    35  Cl   2.354262   5.093423   4.833768   5.916026   5.520173
    36  H    2.765575   5.972779   5.716932   5.192069   5.634899
    37  H    4.503817   5.818506   4.050968   3.454546   4.229903
    38  H    3.383549   5.849107   4.324582   4.195163   4.701958
    39  H    2.843065   5.566191   5.964276   5.480954   5.739733
    40  H    4.541250   9.056538   9.032184   9.342304   9.385175
    41  H    3.299732   7.651145   7.235905   7.870638   7.808171
    42  O    4.225098   8.402109   7.305944   7.609976   7.869274
    43  H    4.550129   8.400465   7.059229   7.282998   7.628970
    44  H    3.255563   3.014750   3.451150   2.798753   2.950266
    45  H    2.468807   2.734378   2.286603   3.266512   2.813749
    46  H    2.533000   3.498210   2.452230   2.561851   2.707111
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159798   0.000000
    23  C    1.527722   1.087812   0.000000
    24  H    2.185679   1.758840   1.081116   0.000000
    25  O    2.836109   3.620224   2.984376   2.330124   0.000000
    26  C    1.545824   2.809308   2.537981   2.794511   2.392673
    27  H    2.144282   2.966334   2.653462   3.666248   4.923889
    28  N    2.539947   4.022593   3.835741   4.234504   3.572501
    29  C    2.587997   3.723407   3.259497   2.989395   1.308381
    30  O    3.665992   4.851994   4.456170   4.173819   2.203104
    31  H    3.775089   4.520455   3.899868   3.137410   0.960239
    32  H    2.151155   1.754613   1.085300   1.753550   3.796629
    33  O    4.569687   5.262864   5.578245   6.285133   6.271017
    34  O    4.611185   5.001954   5.231030   5.263432   4.301155
    35  Cl   5.247779   7.065634   6.661335   6.865770   5.387886
    36  H    5.247597   5.468940   5.837220   5.962127   5.205180
    37  H    4.987293   5.317232   5.796584   6.548454   6.788449
    38  H    5.173348   5.906980   6.208320   6.809625   6.516153
    39  H    4.953062   5.123923   5.358443   5.211402   4.146954
    40  H    8.846973   9.852826   9.817690   9.725091   7.934440
    41  H    7.533200   8.905478   8.767235   8.886551   7.266533
    42  O    7.998207   9.031870   9.167245   9.513506   8.424460
    43  H    7.926907   8.877029   9.080164   9.522860   8.654820
    44  H    2.154047   2.457016   2.607508   2.844475   2.812738
    45  H    2.653238   4.509419   4.131169   4.572468   3.867068
    46  H    2.875917   4.043200   4.076261   4.654569   4.388639
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472290   0.000000
    28  N    1.469182   3.906999   0.000000
    29  C    1.520388   4.703274   2.395703   0.000000
    30  O    2.396131   5.702993   2.652186   1.207665   0.000000
    31  H    3.224146   5.851582   4.244620   1.865197   2.277694
    32  H    3.476619   2.413688   4.653226   4.193902   5.393743
    33  O    3.924107   4.831955   2.931608   5.145784   5.317507
    34  O    3.121197   6.245851   2.904370   3.229759   2.917391
    35  Cl   4.313876   6.417669   3.148399   4.255343   3.622185
    36  H    3.835783   6.679879   3.474016   4.141728   3.858557
    37  H    4.448011   5.061058   3.677216   5.738538   5.996582
    38  H    4.287014   5.676885   3.169736   5.307857   5.268384
    39  H    3.484732   6.736999   3.591038   3.279255   2.941304
    40  H    7.363485  10.448665   6.542521   6.883639   5.783906
    41  H    6.230511   8.831350   5.069999   6.059739   5.098276
    42  O    6.773058   8.892851   5.492892   7.126441   6.454811
    43  H    6.802634   8.619376   5.503333   7.352356   6.818590
    44  H    1.088089   3.866890   2.062276   2.080898   2.858077
    45  H    2.051639   3.759497   1.009462   2.801022   3.028671
    46  H    2.059216   3.780105   1.015650   3.268570   3.570451
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.663203   0.000000
    33  O    6.997918   6.250579   0.000000
    34  O    4.643350   6.285604   3.829959   0.000000
    35  Cl   5.605861   7.369803   4.725037   4.534093   0.000000
    36  H    5.577765   6.869972   3.619363   0.954569   5.026556
    37  H    7.550503   6.431692   0.952283   4.232392   5.668401
    38  H    7.149973   6.965293   0.957250   3.518195   4.464474
    39  H    4.356139   6.440622   4.735337   0.954521   5.171201
    40  H    7.779765  10.818785   7.158280   5.044412   5.112512
    41  H    7.321120   9.652777   5.593341   4.703780   3.019332
    42  O    8.715406  10.033252   4.545908   4.900362   4.543951
    43  H    9.039953   9.902425   4.054380   5.087831   4.926721
    44  H    3.610017   3.645712   3.790886   2.646965   5.028753
    45  H    4.507694   4.785549   3.360909   3.831121   2.724159
    46  H    5.123091   4.841769   1.963479   3.038382   3.686148
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.879304   0.000000
    38  H    3.183596   1.529642   0.000000
    39  H    1.537860   5.073849   4.452010   0.000000
    40  H    5.045855   7.770835   6.342195   5.185317   0.000000
    41  H    4.796740   6.367748   4.850454   5.238797   2.515322
    42  O    4.508287   5.060753   3.628809   5.630612   3.944325
    43  H    4.605530   4.467225   3.157607   5.888512   4.861096
    44  H    3.248245   4.125253   4.131777   2.926978   7.401639
    45  H    4.402939   4.183138   3.647162   4.506511   6.894059
    46  H    3.347816   2.679421   2.362002   3.844273   6.845209
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.642969   0.000000
    43  H    3.491243   0.960301   0.000000
    44  H    6.516959   6.780892   6.760884   0.000000
    45  H    5.153291   5.758856   5.777825   2.901408   0.000000
    46  H    5.315450   5.234202   5.075878   2.274927   1.626463
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.27D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.980060   -0.374696    0.292752
      2          6           0       -4.278229   -0.884223   -0.371522
      3          6           0       -5.539470   -0.395077    0.331724
      4          1           0       -5.502158   -0.605400    1.396590
      5          1           0       -6.402515   -0.909273   -0.079303
      6          1           0       -5.688471    0.669745    0.199573
      7          6           0       -4.324621   -0.599933   -1.869702
      8          1           0       -3.443195   -0.960695   -2.393340
      9          1           0       -4.421271    0.464344   -2.066254
     10          1           0       -5.183300   -1.094125   -2.311391
     11          6           0       -2.607925    1.054163   -0.038487
     12          8           0       -1.505333    1.384043   -0.405669
     13          7           0       -1.823029   -1.237914   -0.008742
     14          1           0       -1.873667   -2.054941    0.580647
     15          1           0       -1.883440   -1.573264   -0.959051
     16         29           0       -0.014274   -0.356968    0.228110
     17          1           0        4.529271   -0.091995    1.059941
     18          1           0        3.641496    2.211157    1.211328
     19          1           0        3.981611    2.471960   -0.495803
     20          6           0        4.285376    1.918369    0.389668
     21          6           0        4.277194    0.413482    0.129701
     22          1           0        5.135075    0.617976   -1.841833
     23          6           0        5.340726    0.084341   -0.916482
     24          1           0        5.395374   -0.972527   -1.137518
     25          8           0        3.688831   -2.325930   -0.309575
     26          6           0        2.879801   -0.074195   -0.316432
     27          1           0        5.293002    2.230885    0.642663
     28          7           0        1.752996    0.606412    0.335932
     29          6           0        2.634828   -1.566108   -0.155922
     30          8           0        1.538932   -2.023148    0.064487
     31          1           0        3.435768   -3.248901   -0.231203
     32          1           0        6.314610    0.404771   -0.560464
     33          8           0        0.719178    3.190497   -0.584963
     34          8           0        0.230197   -0.357606   -1.941592
     35         17           0       -0.339604   -0.179656    2.553033
     36          1           0       -0.287633    0.259185   -2.454060
     37          1           0        0.889693    3.776064   -1.316317
     38          1           0       -0.187863    2.898683   -0.676879
     39          1           0        0.362601   -1.134196   -2.480562
     40          1           0       -4.236932   -1.962659   -0.234353
     41          1           0       -3.109871   -0.387325    1.370297
     42          8           0       -3.580151    1.907852    0.147070
     43          1           0       -3.280045    2.799571   -0.045158
     44          1           0        2.775602    0.107760   -1.384127
     45          1           0        1.926551    0.703030    1.325657
     46          1           0        1.638214    1.544507   -0.036018
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4887086      0.1492791      0.1403322
 Leave Link  202 at Sat Jun 12 03:16:05 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2604.2415911384 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3117
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     213
 GePol: Fraction of low-weight points (<1% of avg)   =       6.83%
 GePol: Cavity surface area                          =    411.321 Ang**2
 GePol: Cavity volume                                =    453.892 Ang**3
 Leave Link  301 at Sat Jun 12 03:16:05 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.29D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   670   670   670   670   671 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Sat Jun 12 03:16:06 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jun 12 03:16:06 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-8523.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000465    0.000036   -0.000064 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Sat Jun 12 03:16:08 2021, MaxMem=  4294967296 cpu:        26.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29147067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   3115.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.62D-15 for   3112   3067.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for    193.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.03D-11 for   2339   2279.
 E= -3057.96481529759    
 DIIS: error= 5.20D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96481529759     IErMin= 1 ErrMin= 5.20D-05
 ErrMax= 5.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 4.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.456 Goal=   None    Shift=    0.000
 RMSDP=7.39D-05 MaxDP=1.98D-02              OVMax= 6.00D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.88D-05    CP:  1.00D+00
 E= -3057.96483067364     Delta-E=       -0.000015376048 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96483067364     IErMin= 2 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 4.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D+00 0.111D+01
 Coeff:     -0.110D+00 0.111D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.83D-06 MaxDP=1.16D-03 DE=-1.54D-05 OVMax= 1.44D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.00D-06    CP:  1.00D+00  1.07D+00
 E= -3057.96483120105     Delta-E=       -0.000000527409 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96483120105     IErMin= 3 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-01 0.484D+00 0.578D+00
 Coeff:     -0.618D-01 0.484D+00 0.578D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=5.69D-04 DE=-5.27D-07 OVMax= 7.40D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.70D-06    CP:  1.00D+00  1.07D+00  1.01D+00
 E= -3057.96483128701     Delta-E=       -0.000000085959 Rises=F Damp=F
 DIIS: error= 5.86D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96483128701     IErMin= 4 ErrMin= 5.86D-06
 ErrMax= 5.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-08 BMatP= 5.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-02-0.110D-01 0.256D+00 0.760D+00
 Coeff:     -0.484D-02-0.110D-01 0.256D+00 0.760D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.38D-07 MaxDP=1.12D-04 DE=-8.60D-08 OVMax= 2.97D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.80D-07    CP:  1.00D+00  1.07D+00  1.06D+00  9.76D-01
 E= -3057.96483130441     Delta-E=       -0.000000017398 Rises=F Damp=F
 DIIS: error= 3.38D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96483130441     IErMin= 5 ErrMin= 3.38D-06
 ErrMax= 3.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 8.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-02-0.549D-01 0.868D-01 0.426D+00 0.538D+00
 Coeff:      0.335D-02-0.549D-01 0.868D-01 0.426D+00 0.538D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=5.46D-05 DE=-1.74D-08 OVMax= 2.29D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  1.00D+00  1.07D+00  1.09D+00  9.89D-01  9.76D-01
 E= -3057.96483130967     Delta-E=       -0.000000005257 Rises=F Damp=F
 DIIS: error= 3.13D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96483130967     IErMin= 6 ErrMin= 3.13D-06
 ErrMax= 3.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 2.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-02-0.166D-01-0.167D-01 0.632D-02 0.171D+00 0.854D+00
 Coeff:      0.185D-02-0.166D-01-0.167D-01 0.632D-02 0.171D+00 0.854D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=3.84D-05 DE=-5.26D-09 OVMax= 2.82D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.00D+00  1.07D+00  1.10D+00  1.03D+00  1.04D+00
                    CP:  1.32D+00
 E= -3057.96483131465     Delta-E=       -0.000000004984 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96483131465     IErMin= 7 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 4.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.631D-03 0.163D-01-0.430D-01-0.174D+00-0.148D+00 0.338D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.631D-03 0.163D-01-0.430D-01-0.174D+00-0.148D+00 0.338D+00
 Coeff:      0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.85D-07 MaxDP=2.22D-05 DE=-4.98D-09 OVMax= 3.87D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.00D+00  1.07D+00  1.11D+00  1.05D+00  1.16D+00
                    CP:  1.51D+00  1.69D+00
 E= -3057.96483132036     Delta-E=       -0.000000005715 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96483132036     IErMin= 8 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 2.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-02 0.264D-01 0.976D-03-0.750D-01-0.236D+00-0.791D+00
 Coeff-Com:  0.393D+00 0.168D+01
 Coeff:     -0.236D-02 0.264D-01 0.976D-03-0.750D-01-0.236D+00-0.791D+00
 Coeff:      0.393D+00 0.168D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.64D-07 MaxDP=5.72D-05 DE=-5.72D-09 OVMax= 7.92D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.00D+00  1.07D+00  1.12D+00  1.05D+00  1.35D+00
                    CP:  2.00D+00  3.00D+00  2.47D+00
 E= -3057.96483132953     Delta-E=       -0.000000009163 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96483132953     IErMin= 9 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-03-0.726D-02 0.443D-01 0.159D+00 0.661D-01-0.667D+00
 Coeff-Com: -0.970D+00 0.667D+00 0.171D+01
 Coeff:     -0.263D-03-0.726D-02 0.443D-01 0.159D+00 0.661D-01-0.667D+00
 Coeff:     -0.970D+00 0.667D+00 0.171D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.18D-07 MaxDP=7.02D-05 DE=-9.16D-09 OVMax= 1.14D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.03D-07    CP:  1.00D+00  1.07D+00  1.14D+00  1.06D+00  1.50D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  2.38D+00
 E= -3057.96483133694     Delta-E=       -0.000000007411 Rises=F Damp=F
 DIIS: error= 5.10D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96483133694     IErMin=10 ErrMin= 5.10D-07
 ErrMax= 5.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.864D-03-0.141D-01 0.156D-01 0.885D-01 0.122D+00 0.595D-01
 Coeff-Com: -0.528D+00-0.423D+00 0.661D+00 0.102D+01
 Coeff:      0.864D-03-0.141D-01 0.156D-01 0.885D-01 0.122D+00 0.595D-01
 Coeff:     -0.528D+00-0.423D+00 0.661D+00 0.102D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.46D-07 MaxDP=3.16D-05 DE=-7.41D-09 OVMax= 5.12D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.20D-08    CP:  1.00D+00  1.07D+00  1.15D+00  1.06D+00  1.58D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
 E= -3057.96483133784     Delta-E=       -0.000000000901 Rises=F Damp=F
 DIIS: error= 2.88D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96483133784     IErMin=11 ErrMin= 2.88D-07
 ErrMax= 2.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-03-0.208D-02-0.100D-02 0.177D-02 0.184D-01 0.678D-01
 Coeff-Com: -0.153D-02-0.139D+00-0.406D-01 0.179D+00 0.918D+00
 Coeff:      0.194D-03-0.208D-02-0.100D-02 0.177D-02 0.184D-01 0.678D-01
 Coeff:     -0.153D-02-0.139D+00-0.406D-01 0.179D+00 0.918D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.40D-08 MaxDP=4.98D-06 DE=-9.01D-10 OVMax= 5.35D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.00D+00  1.07D+00  1.15D+00  1.06D+00  1.60D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.11D+00
 E= -3057.96483133797     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 2.68D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96483133797     IErMin=12 ErrMin= 2.68D-07
 ErrMax= 2.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 2.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-03 0.235D-02-0.363D-02-0.176D-01-0.204D-01 0.112D-01
 Coeff-Com:  0.108D+00 0.472D-01-0.155D+00-0.161D+00 0.306D+00 0.883D+00
 Coeff:     -0.121D-03 0.235D-02-0.363D-02-0.176D-01-0.204D-01 0.112D-01
 Coeff:      0.108D+00 0.472D-01-0.155D+00-0.161D+00 0.306D+00 0.883D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=2.93D-06 DE=-1.26D-10 OVMax= 2.46D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.00D+00  1.07D+00  1.15D+00  1.06D+00  1.60D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.19D+00  1.34D+00
 E= -3057.96483133800     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96483133800     IErMin=13 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 1.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-04 0.526D-03 0.112D-02 0.312D-02-0.428D-02-0.316D-01
 Coeff-Com: -0.262D-01 0.567D-01 0.515D-01-0.495D-01-0.490D+00-0.190D+00
 Coeff-Com:  0.168D+01
 Coeff:     -0.682D-04 0.526D-03 0.112D-02 0.312D-02-0.428D-02-0.316D-01
 Coeff:     -0.262D-01 0.567D-01 0.515D-01-0.495D-01-0.490D+00-0.190D+00
 Coeff:      0.168D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=1.92D-06 DE=-2.91D-11 OVMax= 4.77D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.07D+00  1.15D+00  1.06D+00  1.60D+00
                    CP:  2.70D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.24D+00  1.62D+00  1.57D+00
 E= -3057.96483133803     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96483133803     IErMin=14 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-12 BMatP= 9.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.227D-02 0.401D-02 0.186D-01 0.212D-01-0.208D-01
 Coeff-Com: -0.117D+00-0.363D-01 0.175D+00 0.151D+00-0.465D+00-0.100D+01
 Coeff-Com:  0.511D+00 0.176D+01
 Coeff:      0.102D-03-0.227D-02 0.401D-02 0.186D-01 0.212D-01-0.208D-01
 Coeff:     -0.117D+00-0.363D-01 0.175D+00 0.151D+00-0.465D+00-0.100D+01
 Coeff:      0.511D+00 0.176D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.62D-08 MaxDP=2.78D-06 DE=-2.91D-11 OVMax= 8.10D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.31D-09    CP:  1.00D+00  1.07D+00  1.15D+00  1.06D+00  1.60D+00
                    CP:  2.70D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.30D+00  2.02D+00  2.71D+00  2.35D+00
 E= -3057.96483133821     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 8.35D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96483133821     IErMin=15 ErrMin= 8.35D-08
 ErrMax= 8.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 6.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.996D-04-0.168D-02 0.182D-02 0.949D-02 0.158D-01 0.514D-02
 Coeff-Com: -0.556D-01-0.565D-01 0.791D-01 0.123D+00-0.651D-02-0.521D+00
 Coeff-Com: -0.643D+00 0.110D+01 0.946D+00
 Coeff:      0.996D-04-0.168D-02 0.182D-02 0.949D-02 0.158D-01 0.514D-02
 Coeff:     -0.556D-01-0.565D-01 0.791D-01 0.123D+00-0.651D-02-0.521D+00
 Coeff:     -0.643D+00 0.110D+01 0.946D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=1.89D-06 DE=-1.87D-10 OVMax= 5.35D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.80D-09    CP:  1.00D+00  1.07D+00  1.15D+00  1.06D+00  1.61D+00
                    CP:  2.70D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.35D+00  2.21D+00  3.00D+00  3.00D+00  1.70D+00
 E= -3057.96483133816     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 2.97D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3057.96483133821     IErMin=16 ErrMin= 2.97D-08
 ErrMax= 2.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-13 BMatP= 2.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-05 0.228D-03-0.775D-03-0.329D-02-0.184D-02 0.950D-02
 Coeff-Com:  0.221D-01-0.789D-02-0.346D-01-0.110D-01 0.167D+00 0.177D+00
 Coeff-Com: -0.409D+00-0.239D+00 0.323D+00 0.101D+01
 Coeff:     -0.146D-05 0.228D-03-0.775D-03-0.329D-02-0.184D-02 0.950D-02
 Coeff:      0.221D-01-0.789D-02-0.346D-01-0.110D-01 0.167D+00 0.177D+00
 Coeff:     -0.409D+00-0.239D+00 0.323D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.27D-09 MaxDP=7.67D-07 DE= 5.64D-11 OVMax= 1.99D-06

 Error on total polarization charges =  0.01707
 SCF Done:  E(UBHandHLYP) =  -3057.96483134     A.U. after   16 cycles
            NFock= 16  Conv=0.73D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053153085780D+03 PE=-1.244440964427D+04 EE= 3.729050136018D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Sat Jun 12 03:26:38 2021, MaxMem=  4294967296 cpu:     10025.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.93718917D+02


 **** Warning!!: The largest beta MO coefficient is  0.94625013D+02

 Leave Link  801 at Sat Jun 12 03:26:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Sat Jun 12 03:26:40 2021, MaxMem=  4294967296 cpu:        32.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jun 12 03:26:40 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jun 12 03:47:54 2021, MaxMem=  4294967296 cpu:     20332.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.72D+02 2.67D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.52D+01 4.57D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.12D-01 1.18D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.34D-03 6.49D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.71D-05 5.63D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.55D-07 3.39D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 3.19D-09 4.10D-06.
     38 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 3.11D-11 3.56D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 3.00D-13 3.11D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.73D-15 4.08D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.79D-15 2.98D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 6.44D-15 4.95D-09.
      3 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 5.32D-15 5.53D-09.
      3 vectors produced by pass 13 Test12= 1.10D-13 1.00D-09 XBig12= 1.38D-14 5.10D-09.
      2 vectors produced by pass 14 Test12= 1.10D-13 1.00D-09 XBig12= 3.24D-15 2.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension  1002 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jun 12 05:58:30 2021, MaxMem=  4294967296 cpu:    125279.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Sat Jun 12 05:58:56 2021, MaxMem=  4294967296 cpu:       406.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jun 12 05:58:56 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jun 12 06:12:14 2021, MaxMem=  4294967296 cpu:     12744.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-6.86156612D-01-5.67605270D-01-4.95397336D+00
 Polarizability= 2.65172790D+02 3.88822666D+00 2.27413375D+02
                -8.49663167D+00 1.02351425D+00 2.20059110D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000868   -0.000001553   -0.000001404
      2        6           0.000000087   -0.000001424   -0.000002283
      3        6           0.000000508   -0.000002325   -0.000003297
      4        1           0.000001425   -0.000003135   -0.000003184
      5        1           0.000000497   -0.000002363   -0.000003521
      6        1           0.000000206   -0.000002380   -0.000004169
      7        6          -0.000000757   -0.000000356   -0.000002672
      8        1          -0.000001223   -0.000000207   -0.000002623
      9        1          -0.000001250   -0.000000229   -0.000003266
     10        1          -0.000000894   -0.000000359   -0.000002644
     11        6          -0.000000047    0.000000347   -0.000000529
     12        8           0.000000236    0.000000542   -0.000001842
     13        7           0.000000793   -0.000001122   -0.000000714
     14        1           0.000001393   -0.000002035    0.000000005
     15        1          -0.000000557   -0.000000670   -0.000000408
     16       29           0.000000175    0.000000533    0.000000694
     17        1           0.000000852    0.000000346    0.000003192
     18        1           0.000000407    0.000000077    0.000001150
     19        1          -0.000000806    0.000001421    0.000000863
     20        6          -0.000000059    0.000000936    0.000001624
     21        6           0.000000225    0.000000983    0.000002699
     22        1          -0.000001158    0.000002785    0.000003077
     23        6          -0.000000408    0.000002192    0.000003637
     24        1          -0.000000220    0.000002409    0.000004370
     25        8           0.000000721    0.000001337    0.000004072
     26        6           0.000000330    0.000000956    0.000001948
     27        1           0.000000013    0.000001038    0.000002081
     28        7           0.000000220    0.000000515    0.000000942
     29        6           0.000001025    0.000001228    0.000002956
     30        8           0.000000475    0.000000444    0.000002680
     31        1           0.000001103    0.000001134    0.000004676
     32        1          -0.000000247    0.000002275    0.000004023
     33        8          -0.000000880    0.000000405   -0.000001742
     34        8          -0.000000549    0.000001270    0.000000159
     35       17           0.000002319   -0.000003186   -0.000000074
     36        1          -0.000001087    0.000001329   -0.000000540
     37        1          -0.000001802    0.000000923   -0.000002038
     38        1          -0.000001324   -0.000000064   -0.000002020
     39        1          -0.000001442    0.000001472    0.000001254
     40        1           0.000000510   -0.000001228   -0.000000825
     41        1           0.000001409   -0.000002134   -0.000001639
     42        8          -0.000000100   -0.000001642   -0.000003530
     43        1          -0.000000555   -0.000001516   -0.000004039
     44        1          -0.000000784    0.000001673    0.000001939
     45        1           0.000000817   -0.000000468    0.000000905
     46        1          -0.000000465   -0.000000173    0.000000060
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000004676 RMS     0.000001759
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jun 12 06:12:14 2021, MaxMem=  4294967296 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002320 RMS     0.000000388
 Search for a local minimum.
 Step number   5 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .38824D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.58D-07 DEPred=-1.75D-07 R= 2.05D+00
 Trust test= 2.05D+00 RLast= 1.78D-02 DXMaxT set to 3.93D-01
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00028   0.00075   0.00103   0.00113   0.00154
     Eigenvalues ---    0.00177   0.00184   0.00212   0.00214   0.00281
     Eigenvalues ---    0.00297   0.00317   0.00357   0.00409   0.00477
     Eigenvalues ---    0.00646   0.00728   0.00792   0.00932   0.01233
     Eigenvalues ---    0.01327   0.01593   0.01692   0.01922   0.01993
     Eigenvalues ---    0.02150   0.02358   0.02816   0.03175   0.03193
     Eigenvalues ---    0.03388   0.03637   0.03895   0.03901   0.03964
     Eigenvalues ---    0.04128   0.04317   0.04403   0.04538   0.04709
     Eigenvalues ---    0.04739   0.04771   0.04816   0.04837   0.04859
     Eigenvalues ---    0.04887   0.04918   0.04947   0.05071   0.05138
     Eigenvalues ---    0.05194   0.05386   0.05854   0.05995   0.06278
     Eigenvalues ---    0.06687   0.07083   0.07763   0.08095   0.08308
     Eigenvalues ---    0.09504   0.10207   0.10428   0.11508   0.12653
     Eigenvalues ---    0.12679   0.12989   0.13104   0.13503   0.13800
     Eigenvalues ---    0.14114   0.14234   0.14645   0.14995   0.15159
     Eigenvalues ---    0.15365   0.15865   0.16116   0.16130   0.16531
     Eigenvalues ---    0.17566   0.18626   0.19125   0.19530   0.19648
     Eigenvalues ---    0.20379   0.20935   0.22763   0.24766   0.25789
     Eigenvalues ---    0.26020   0.28272   0.28975   0.30655   0.31237
     Eigenvalues ---    0.32027   0.32112   0.34196   0.34414   0.34759
     Eigenvalues ---    0.34782   0.34926   0.34931   0.34941   0.35141
     Eigenvalues ---    0.35259   0.35322   0.35494   0.35565   0.35786
     Eigenvalues ---    0.36031   0.36140   0.36400   0.36471   0.36526
     Eigenvalues ---    0.38260   0.41069   0.44956   0.46982   0.47084
     Eigenvalues ---    0.47589   0.48024   0.48731   0.54754   0.55054
     Eigenvalues ---    0.55078   0.57057   0.57283   0.57996   0.71500
     Eigenvalues ---    0.86659   0.88544
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-1.53550482D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.79D-05 SmlDif=  1.00D-05
 RMS Error=  0.3232590740D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90073    0.15975   -0.05366   -0.00625   -0.00057
 Iteration  1 RMS(Cart)=  0.00025026 RMS(Int)=  0.00000022
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000022
 ITry= 1 IFail=0 DXMaxC= 1.36D-03 DCOld= 1.00D+10 DXMaxT= 3.93D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91907   0.00000   0.00001   0.00000   0.00001   2.91908
    R2        2.85958   0.00000   0.00000  -0.00001  -0.00001   2.85957
    R3        2.78680   0.00000   0.00000   0.00000   0.00000   2.78680
    R4        2.05113   0.00000  -0.00001   0.00000  -0.00001   2.05112
    R5        2.88116   0.00000   0.00000   0.00000   0.00000   2.88116
    R6        2.88300   0.00000   0.00000   0.00000   0.00000   2.88301
    R7        2.05585   0.00000   0.00000   0.00000   0.00000   2.05585
    R8        2.05239   0.00000   0.00000   0.00000   0.00000   2.05239
    R9        2.05119   0.00000   0.00000   0.00000   0.00000   2.05119
   R10        2.04712   0.00000   0.00000   0.00000   0.00000   2.04712
   R11        2.05386   0.00000   0.00000   0.00000   0.00000   2.05386
   R12        2.05334   0.00000   0.00000   0.00000   0.00000   2.05334
   R13        2.04985   0.00000   0.00000   0.00000   0.00000   2.04985
   R14        2.28286   0.00000   0.00000   0.00000   0.00000   2.28285
   R15        2.47001   0.00000   0.00001   0.00000   0.00001   2.47002
   R16        3.82800   0.00000   0.00001  -0.00003  -0.00003   3.82797
   R17        1.90617   0.00000   0.00000   0.00000   0.00000   1.90617
   R18        1.90778   0.00000   0.00000   0.00000   0.00000   1.90778
   R19        3.82816   0.00000   0.00001   0.00000   0.00001   3.82817
   R20        3.80908   0.00000   0.00001   0.00000   0.00000   3.80909
   R21        4.12609   0.00000  -0.00001  -0.00003  -0.00004   4.12605
   R22        4.44891   0.00000  -0.00001  -0.00002  -0.00002   4.44889
   R23        2.05659   0.00000   0.00000   0.00000   0.00000   2.05659
   R24        2.04879   0.00000   0.00000   0.00000   0.00000   2.04879
   R25        2.05520   0.00000   0.00000   0.00000   0.00000   2.05520
   R26        2.88599   0.00000   0.00000   0.00000   0.00000   2.88599
   R27        2.05014   0.00000   0.00000   0.00000   0.00000   2.05014
   R28        2.88698   0.00000   0.00000   0.00000   0.00000   2.88698
   R29        2.92118   0.00000   0.00000   0.00000   0.00000   2.92118
   R30        2.05567   0.00000   0.00000   0.00000   0.00000   2.05567
   R31        2.04301   0.00000   0.00000   0.00000   0.00000   2.04301
   R32        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R33        2.47248   0.00000   0.00000   0.00000   0.00000   2.47248
   R34        1.81459   0.00000   0.00000   0.00000   0.00000   1.81459
   R35        2.77635   0.00000   0.00000   0.00000   0.00000   2.77635
   R36        2.87312   0.00000   0.00000   0.00000   0.00000   2.87312
   R37        2.05619   0.00000   0.00000   0.00000   0.00000   2.05619
   R38        1.90761   0.00000   0.00000   0.00000   0.00000   1.90761
   R39        1.91930   0.00000   0.00000   0.00000   0.00000   1.91930
   R40        2.28216   0.00000   0.00000   0.00000   0.00000   2.28216
   R41        1.79955   0.00000   0.00000   0.00000   0.00000   1.79955
   R42        1.80894   0.00000   0.00000   0.00000   0.00000   1.80894
   R43        3.71044   0.00000   0.00002   0.00000   0.00002   3.71046
   R44        1.80387   0.00000   0.00000   0.00000   0.00000   1.80387
   R45        1.80378   0.00000   0.00000   0.00000   0.00000   1.80378
   R46        1.81471   0.00000   0.00000   0.00000   0.00000   1.81470
    A1        2.00866   0.00000  -0.00004  -0.00002  -0.00006   2.00859
    A2        1.95883   0.00000  -0.00001   0.00001  -0.00001   1.95882
    A3        1.89924   0.00000   0.00001   0.00000   0.00001   1.89925
    A4        1.89127   0.00000   0.00001   0.00000   0.00001   1.89128
    A5        1.83145   0.00000   0.00003   0.00001   0.00004   1.83149
    A6        1.86501   0.00000   0.00001   0.00000   0.00002   1.86503
    A7        1.97254   0.00000   0.00000  -0.00001  -0.00001   1.97254
    A8        1.96751   0.00000  -0.00002   0.00001  -0.00001   1.96750
    A9        1.81405   0.00000   0.00001   0.00000   0.00001   1.81405
   A10        1.94767   0.00000   0.00000  -0.00001  -0.00001   1.94766
   A11        1.86636   0.00000   0.00000   0.00000   0.00001   1.86637
   A12        1.88567   0.00000   0.00001   0.00001   0.00001   1.88568
   A13        1.94088   0.00000   0.00000   0.00000   0.00000   1.94088
   A14        1.90826   0.00000   0.00000   0.00000   0.00000   1.90826
   A15        1.95290   0.00000   0.00000   0.00000   0.00000   1.95289
   A16        1.88268   0.00000   0.00000   0.00000   0.00000   1.88268
   A17        1.89092   0.00000   0.00000   0.00000   0.00000   1.89092
   A18        1.88608   0.00000   0.00000   0.00000   0.00000   1.88608
   A19        1.96775   0.00000   0.00000   0.00002   0.00001   1.96776
   A20        1.94213   0.00000   0.00000   0.00000  -0.00001   1.94213
   A21        1.91669   0.00000   0.00001  -0.00001   0.00000   1.91669
   A22        1.88610   0.00000   0.00000   0.00000  -0.00001   1.88609
   A23        1.86981   0.00000   0.00001   0.00000   0.00000   1.86981
   A24        1.87776   0.00000   0.00000   0.00000   0.00000   1.87776
   A25        2.15177   0.00000   0.00001   0.00001   0.00002   2.15178
   A26        1.98528   0.00000  -0.00001   0.00000  -0.00002   1.98526
   A27        2.14563   0.00000   0.00001   0.00000   0.00000   2.14563
   A28        2.56529   0.00000  -0.00001   0.00004   0.00003   2.56532
   A29        1.89154   0.00000  -0.00001   0.00000  -0.00001   1.89154
   A30        1.91765   0.00000  -0.00001   0.00002   0.00000   1.91765
   A31        2.00653   0.00000   0.00003   0.00001   0.00004   2.00657
   A32        1.85246   0.00000  -0.00001   0.00001  -0.00001   1.85245
   A33        1.90577   0.00000   0.00000   0.00001   0.00002   1.90578
   A34        1.88382   0.00000   0.00000  -0.00005  -0.00004   1.88378
   A35        1.55446   0.00000   0.00000  -0.00002  -0.00002   1.55444
   A36        1.59563   0.00000   0.00003   0.00001   0.00004   1.59566
   A37        1.52591   0.00000  -0.00002   0.00000  -0.00002   1.52589
   A38        1.60314   0.00000  -0.00001   0.00001   0.00000   1.60314
   A39        1.88988   0.00000   0.00000   0.00000   0.00000   1.88988
   A40        1.97353   0.00000   0.00000   0.00000   0.00000   1.97353
   A41        1.87242   0.00000   0.00000   0.00000   0.00000   1.87242
   A42        1.94067   0.00000   0.00000   0.00000   0.00000   1.94066
   A43        1.87827   0.00000   0.00000   0.00000   0.00000   1.87827
   A44        1.90554   0.00000   0.00000   0.00000   0.00000   1.90554
   A45        1.88698   0.00000   0.00000   0.00000   0.00000   1.88698
   A46        1.90078   0.00000   0.00000   0.00000   0.00000   1.90078
   A47        1.88551   0.00000   0.00000   0.00000   0.00000   1.88551
   A48        1.90195   0.00000   0.00000   0.00000   0.00000   1.90195
   A49        1.94426   0.00000  -0.00001   0.00000  -0.00001   1.94425
   A50        1.94304   0.00000   0.00001   0.00000   0.00001   1.94305
   A51        1.92328   0.00000   0.00000   0.00000   0.00000   1.92328
   A52        1.96688   0.00000   0.00000   0.00000   0.00000   1.96689
   A53        1.91393   0.00000   0.00000   0.00000   0.00000   1.91393
   A54        1.89146   0.00000   0.00000   0.00000   0.00000   1.89146
   A55        1.87953   0.00000   0.00000   0.00000   0.00000   1.87953
   A56        1.88634   0.00000   0.00000   0.00000   0.00000   1.88634
   A57        1.91379   0.00000   0.00000   0.00000   0.00000   1.91379
   A58        2.00316   0.00000  -0.00001   0.00001  -0.00001   2.00315
   A59        2.00949   0.00000   0.00000   0.00001   0.00001   2.00950
   A60        1.89337   0.00000   0.00000  -0.00001   0.00000   1.89337
   A61        1.85889   0.00000  -0.00001   0.00000  -0.00001   1.85889
   A62        1.85959   0.00000   0.00001  -0.00001   0.00000   1.85959
   A63        1.82581   0.00000   0.00000  -0.00001   0.00000   1.82580
   A64        2.01228   0.00000   0.00002  -0.00002   0.00000   2.01228
   A65        1.82237   0.00000  -0.00001   0.00002   0.00001   1.82238
   A66        1.89945   0.00000  -0.00001   0.00000  -0.00001   1.89944
   A67        1.92605   0.00000   0.00000   0.00000   0.00000   1.92605
   A68        1.93045   0.00000   0.00001   0.00000   0.00001   1.93045
   A69        1.86511   0.00000   0.00000   0.00000  -0.00001   1.86511
   A70        2.01270   0.00000   0.00000   0.00001   0.00000   2.01270
   A71        2.13256   0.00000   0.00000   0.00000   0.00000   2.13256
   A72        2.13749   0.00000   0.00000  -0.00001  -0.00001   2.13748
   A73        1.85811   0.00000   0.00000   0.00000   0.00000   1.85811
   A74        2.27363   0.00000   0.00000  -0.00002  -0.00002   2.27361
   A75        1.78729   0.00000   0.00004  -0.00001   0.00003   1.78732
   A76        2.06298   0.00000  -0.00009   0.00005  -0.00004   2.06294
   A77        2.18569   0.00000  -0.00001   0.00002   0.00002   2.18570
   A78        1.87319   0.00000   0.00001   0.00000   0.00000   1.87319
   A79        2.55233   0.00000   0.00005   0.00002   0.00007   2.55240
   A80        1.92369   0.00000   0.00000   0.00000   0.00000   1.92369
   A81        2.76405   0.00000  -0.00004  -0.00003  -0.00007   2.76398
   A82        3.19877   0.00000   0.00002   0.00001   0.00003   3.19880
   A83        3.12905   0.00000  -0.00003   0.00001  -0.00002   3.12902
   A84        3.19519   0.00000  -0.00002   0.00001  -0.00002   3.19518
   A85        3.06279   0.00000  -0.00016  -0.00003  -0.00018   3.06261
    D1       -1.37235   0.00000  -0.00003  -0.00004  -0.00007  -1.37242
    D2        0.85641   0.00000  -0.00005  -0.00005  -0.00010   0.85631
    D3        2.89388   0.00000  -0.00004  -0.00004  -0.00008   2.89380
    D4        2.73702   0.00000   0.00000  -0.00003  -0.00003   2.73699
    D5       -1.31741   0.00000  -0.00001  -0.00004  -0.00005  -1.31746
    D6        0.72006   0.00000  -0.00001  -0.00003  -0.00004   0.72002
    D7        0.67664   0.00000  -0.00002  -0.00004  -0.00005   0.67658
    D8        2.90539   0.00000  -0.00003  -0.00005  -0.00008   2.90531
    D9       -1.34033   0.00000  -0.00002  -0.00004  -0.00006  -1.34039
   D10       -2.28117   0.00000   0.00031   0.00013   0.00044  -2.28073
   D11        0.89371   0.00000   0.00028   0.00011   0.00039   0.89410
   D12       -0.07239   0.00000   0.00027   0.00012   0.00040  -0.07199
   D13        3.10250   0.00000   0.00024   0.00011   0.00034   3.10284
   D14        1.91512   0.00000   0.00031   0.00013   0.00044   1.91556
   D15       -1.19319   0.00000   0.00027   0.00012   0.00039  -1.19280
   D16       -1.36747   0.00000  -0.00011  -0.00007  -0.00018  -1.36765
   D17        0.64951   0.00000  -0.00014  -0.00006  -0.00019   0.64931
   D18        2.77829   0.00000  -0.00013  -0.00010  -0.00022   2.77807
   D19        2.67834   0.00000  -0.00005  -0.00005  -0.00010   2.67824
   D20       -1.58787   0.00000  -0.00008  -0.00003  -0.00011  -1.58798
   D21        0.54092   0.00000  -0.00007  -0.00007  -0.00014   0.54077
   D22        0.71310   0.00000  -0.00010  -0.00006  -0.00017   0.71293
   D23        2.73007   0.00000  -0.00013  -0.00005  -0.00018   2.72990
   D24       -1.42433   0.00000  -0.00012  -0.00009  -0.00021  -1.42453
   D25       -0.90789   0.00000  -0.00003  -0.00001  -0.00004  -0.90793
   D26       -2.98499   0.00000  -0.00003  -0.00001  -0.00004  -2.98503
   D27        1.20937   0.00000  -0.00003  -0.00001  -0.00004   1.20933
   D28        3.13619   0.00000  -0.00001  -0.00001  -0.00002   3.13618
   D29        1.05910   0.00000  -0.00001  -0.00001  -0.00002   1.05908
   D30       -1.02973   0.00000  -0.00001  -0.00001  -0.00002  -1.02975
   D31        1.07760   0.00000  -0.00002  -0.00001  -0.00003   1.07757
   D32       -0.99949   0.00000  -0.00002  -0.00002  -0.00004  -0.99953
   D33       -3.08831   0.00000  -0.00002  -0.00001  -0.00004  -3.08835
   D34        0.92157   0.00000  -0.00006   0.00002  -0.00004   0.92153
   D35       -1.20086   0.00000  -0.00005   0.00001  -0.00004  -1.20090
   D36        3.00514   0.00000  -0.00005   0.00002  -0.00003   3.00512
   D37       -3.11983   0.00000  -0.00007   0.00000  -0.00007  -3.11990
   D38        1.04092   0.00000  -0.00006   0.00000  -0.00006   1.04086
   D39       -1.03626   0.00000  -0.00006   0.00001  -0.00005  -1.03631
   D40       -1.07287   0.00000  -0.00006   0.00001  -0.00005  -1.07293
   D41        3.08788   0.00000  -0.00005   0.00000  -0.00005   3.08783
   D42        1.01070   0.00000  -0.00005   0.00001  -0.00004   1.01066
   D43       -2.84097   0.00000   0.00026  -0.00014   0.00011  -2.84085
   D44        0.26432   0.00000   0.00030  -0.00013   0.00017   0.26449
   D45        3.10363   0.00000   0.00005   0.00002   0.00007   3.10370
   D46       -0.00481   0.00000   0.00001   0.00001   0.00002  -0.00479
   D47        2.39276   0.00000  -0.00039   0.00005  -0.00033   2.39242
   D48       -1.90587   0.00000   0.00002  -0.00002   0.00000  -1.90587
   D49        1.15642   0.00000  -0.00014  -0.00005  -0.00019   1.15624
   D50        2.24756   0.00000   0.00001  -0.00004  -0.00003   2.24753
   D51       -0.97333   0.00000  -0.00015  -0.00007  -0.00022  -0.97355
   D52        0.24110   0.00000   0.00002  -0.00003  -0.00001   0.24109
   D53       -2.97979   0.00000  -0.00013  -0.00006  -0.00019  -2.97998
   D54       -2.84453   0.00000   0.00005  -0.00009  -0.00004  -2.84456
   D55        1.29766   0.00000   0.00005  -0.00010  -0.00004   1.29761
   D56       -0.68922   0.00000   0.00006  -0.00010  -0.00004  -0.68926
   D57        1.28891   0.00000   0.00002  -0.00011  -0.00008   1.28883
   D58       -0.85209   0.00000   0.00003  -0.00012  -0.00009  -0.85218
   D59       -2.83897   0.00000   0.00003  -0.00013  -0.00009  -2.83906
   D60       -0.72395   0.00000   0.00005  -0.00010  -0.00005  -0.72400
   D61       -2.86496   0.00000   0.00005  -0.00011  -0.00005  -2.86501
   D62        1.43135   0.00000   0.00006  -0.00011  -0.00005   1.43130
   D63       -0.97336   0.00000   0.00002  -0.00007  -0.00004  -0.97341
   D64       -3.08947   0.00000   0.00002  -0.00007  -0.00005  -3.08952
   D65        1.20692   0.00000   0.00004  -0.00008  -0.00004   1.20688
   D66        2.24703   0.00000   0.00018  -0.00004   0.00014   2.24717
   D67        0.13092   0.00000   0.00018  -0.00005   0.00013   0.13105
   D68       -1.85587   0.00000   0.00019  -0.00005   0.00014  -1.85573
   D69        1.27316   0.00000  -0.00002  -0.00006  -0.00009   1.27307
   D70       -1.21232   0.00000   0.00015  -0.00019  -0.00004  -1.21236
   D71       -1.81951   0.00000  -0.00006  -0.00006  -0.00012  -1.81963
   D72        1.97819   0.00000   0.00011  -0.00018  -0.00007   1.97812
   D73       -0.95273   0.00000   0.00001   0.00000   0.00001  -0.95272
   D74       -3.01622   0.00000   0.00001   0.00000   0.00001  -3.01620
   D75        1.11644   0.00000   0.00000   0.00001   0.00001   1.11645
   D76       -3.08317   0.00000   0.00001   0.00000   0.00001  -3.08316
   D77        1.13653   0.00000   0.00001   0.00000   0.00001   1.13654
   D78       -1.01400   0.00000   0.00000   0.00001   0.00001  -1.01399
   D79        1.13023   0.00000   0.00001   0.00000   0.00001   1.13024
   D80       -0.93326   0.00000   0.00001   0.00000   0.00001  -0.93324
   D81       -3.08379   0.00000   0.00000   0.00001   0.00001  -3.08378
   D82       -3.09408   0.00000  -0.00003   0.00001  -0.00002  -3.09410
   D83        1.07397   0.00000  -0.00003   0.00001  -0.00002   1.07395
   D84       -1.02807   0.00000  -0.00003   0.00001  -0.00002  -1.02809
   D85       -1.03929   0.00000  -0.00003   0.00001  -0.00002  -1.03931
   D86        3.12875   0.00000  -0.00003   0.00001  -0.00002   3.12873
   D87        1.02672   0.00000  -0.00003   0.00001  -0.00002   1.02670
   D88        1.11197   0.00000  -0.00003   0.00001  -0.00003   1.11194
   D89       -1.00317   0.00000  -0.00004   0.00001  -0.00003  -1.00320
   D90       -3.10521   0.00000  -0.00004   0.00001  -0.00003  -3.10524
   D91        1.43553   0.00000  -0.00006   0.00000  -0.00006   1.43547
   D92       -0.73228   0.00000  -0.00004  -0.00002  -0.00006  -0.73234
   D93       -2.77054   0.00000  -0.00005  -0.00001  -0.00006  -2.77060
   D94       -0.63452   0.00000  -0.00006   0.00000  -0.00006  -0.63458
   D95       -2.80233   0.00000  -0.00004  -0.00002  -0.00006  -2.80239
   D96        1.44260   0.00000  -0.00005  -0.00001  -0.00006   1.44254
   D97       -2.76142   0.00000  -0.00005   0.00000  -0.00005  -2.76147
   D98        1.35396   0.00000  -0.00003  -0.00002  -0.00005   1.35390
   D99       -0.68430   0.00000  -0.00005  -0.00001  -0.00006  -0.68435
   D100      -3.09702   0.00000   0.00001   0.00001   0.00001  -3.09701
   D101       0.01335   0.00000   0.00000   0.00000   0.00000   0.01335
   D102      -2.82357   0.00000   0.00002  -0.00006  -0.00003  -2.82360
   D103      -0.76462   0.00000   0.00002  -0.00004  -0.00002  -0.76464
   D104       1.29552   0.00000   0.00002  -0.00004  -0.00003   1.29550
   D105      -0.57806   0.00000   0.00001  -0.00004  -0.00003  -0.57809
   D106       1.48089   0.00000   0.00000  -0.00002  -0.00002   1.48087
   D107      -2.74216   0.00000   0.00001  -0.00002  -0.00002  -2.74218
   D108       1.36369   0.00000   0.00002  -0.00005  -0.00003   1.36366
   D109      -2.86055   0.00000   0.00001  -0.00003  -0.00002  -2.86056
   D110      -0.80040   0.00000   0.00001  -0.00003  -0.00002  -0.80043
   D111      -0.56131   0.00000  -0.00014   0.00012  -0.00002  -0.56133
   D112       2.61160   0.00000  -0.00013   0.00012  -0.00001   2.61159
   D113      -2.80312   0.00000  -0.00011   0.00010  -0.00002  -2.80314
   D114       0.36979   0.00000  -0.00011   0.00010   0.00000   0.36979
   D115       1.51491   0.00000  -0.00013   0.00011  -0.00002   1.51489
   D116      -1.59536   0.00000  -0.00012   0.00011  -0.00001  -1.59537
   D117       0.37454   0.00000  -0.00002   0.00023   0.00020   0.37475
   D118       2.60206   0.00000   0.00000   0.00020   0.00020   2.60226
   D119      -1.58410   0.00000   0.00000   0.00020   0.00020  -1.58390
   D120       2.55365   0.00000   0.00000  -0.00007  -0.00007   2.55358
   D121       0.12703   0.00000  -0.00003  -0.00004  -0.00007   0.12696
   D122      -2.51666   0.00000  -0.00010  -0.00010  -0.00020  -2.51686
   D123      -0.34350   0.00000  -0.00005  -0.00014  -0.00019  -0.34369
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.001358     0.001800     YES
 RMS     Displacement     0.000250     0.001200     YES
 Predicted change in Energy=-8.671574D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5447         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5132         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4747         -DE/DX =    0.0                 !
 ! R4    R(1,41)                 1.0854         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5246         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5256         -DE/DX =    0.0                 !
 ! R7    R(2,40)                 1.0879         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0861         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0854         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0833         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0869         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0866         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0847         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.208          -DE/DX =    0.0                 !
 ! R15   R(11,42)                1.3071         -DE/DX =    0.0                 !
 ! R16   R(12,38)                2.0257         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0087         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0096         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0258         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0157         -DE/DX =    0.0                 !
 ! R21   R(16,34)                2.1834         -DE/DX =    0.0                 !
 ! R22   R(16,35)                2.3543         -DE/DX =    0.0                 !
 ! R23   R(17,21)                1.0883         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.0842         -DE/DX =    0.0                 !
 ! R25   R(19,20)                1.0876         -DE/DX =    0.0                 !
 ! R26   R(20,21)                1.5272         -DE/DX =    0.0                 !
 ! R27   R(20,27)                1.0849         -DE/DX =    0.0                 !
 ! R28   R(21,23)                1.5277         -DE/DX =    0.0                 !
 ! R29   R(21,26)                1.5458         -DE/DX =    0.0                 !
 ! R30   R(22,23)                1.0878         -DE/DX =    0.0                 !
 ! R31   R(23,24)                1.0811         -DE/DX =    0.0                 !
 ! R32   R(23,32)                1.0853         -DE/DX =    0.0                 !
 ! R33   R(25,29)                1.3084         -DE/DX =    0.0                 !
 ! R34   R(25,31)                0.9602         -DE/DX =    0.0                 !
 ! R35   R(26,28)                1.4692         -DE/DX =    0.0                 !
 ! R36   R(26,29)                1.5204         -DE/DX =    0.0                 !
 ! R37   R(26,44)                1.0881         -DE/DX =    0.0                 !
 ! R38   R(28,45)                1.0095         -DE/DX =    0.0                 !
 ! R39   R(28,46)                1.0157         -DE/DX =    0.0                 !
 ! R40   R(29,30)                1.2077         -DE/DX =    0.0                 !
 ! R41   R(33,37)                0.9523         -DE/DX =    0.0                 !
 ! R42   R(33,38)                0.9572         -DE/DX =    0.0                 !
 ! R43   R(33,46)                1.9635         -DE/DX =    0.0                 !
 ! R44   R(34,36)                0.9546         -DE/DX =    0.0                 !
 ! R45   R(34,39)                0.9545         -DE/DX =    0.0                 !
 ! R46   R(42,43)                0.9603         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.0876         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.2325         -DE/DX =    0.0                 !
 ! A3    A(2,1,41)             108.8184         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            108.3618         -DE/DX =    0.0                 !
 ! A5    A(11,1,41)            104.9341         -DE/DX =    0.0                 !
 ! A6    A(13,1,41)            106.857          -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.0185         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.7299         -DE/DX =    0.0                 !
 ! A9    A(1,2,40)             103.9372         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.5933         -DE/DX =    0.0                 !
 ! A11   A(3,2,40)             106.9344         -DE/DX =    0.0                 !
 ! A12   A(7,2,40)             108.0407         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2043         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.3354         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.8928         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8697         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3419         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.0645         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7438         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.276          -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.8183         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.0654         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.1321         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.5879         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            123.2873         -DE/DX =    0.0                 !
 ! A26   A(1,11,42)            113.7484         -DE/DX =    0.0                 !
 ! A27   A(12,11,42)           122.9354         -DE/DX =    0.0                 !
 ! A28   A(11,12,38)           146.9806         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            108.3774         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            109.873          -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            114.9659         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.1382         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           109.1924         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           107.9352         -DE/DX =    0.0                 !
 ! A35   A(13,16,34)            89.0638         -DE/DX =    0.0                 !
 ! A36   A(13,16,35)            91.4228         -DE/DX =    0.0                 !
 ! A37   A(28,16,34)            87.4281         -DE/DX =    0.0                 !
 ! A38   A(28,16,35)            91.853          -DE/DX =    0.0                 !
 ! A39   A(18,20,19)           108.2822         -DE/DX =    0.0                 !
 ! A40   A(18,20,21)           113.075          -DE/DX =    0.0                 !
 ! A41   A(18,20,27)           107.2816         -DE/DX =    0.0                 !
 ! A42   A(19,20,21)           111.192          -DE/DX =    0.0                 !
 ! A43   A(19,20,27)           107.617          -DE/DX =    0.0                 !
 ! A44   A(21,20,27)           109.1794         -DE/DX =    0.0                 !
 ! A45   A(17,21,20)           108.1157         -DE/DX =    0.0                 !
 ! A46   A(17,21,23)           108.9067         -DE/DX =    0.0                 !
 ! A47   A(17,21,26)           108.0317         -DE/DX =    0.0                 !
 ! A48   A(20,21,23)           108.974          -DE/DX =    0.0                 !
 ! A49   A(20,21,26)           111.3979         -DE/DX =    0.0                 !
 ! A50   A(23,21,26)           111.3279         -DE/DX =    0.0                 !
 ! A51   A(21,23,22)           110.1958         -DE/DX =    0.0                 !
 ! A52   A(21,23,24)           112.6941         -DE/DX =    0.0                 !
 ! A53   A(21,23,32)           109.6601         -DE/DX =    0.0                 !
 ! A54   A(22,23,24)           108.3726         -DE/DX =    0.0                 !
 ! A55   A(22,23,32)           107.6892         -DE/DX =    0.0                 !
 ! A56   A(24,23,32)           108.0793         -DE/DX =    0.0                 !
 ! A57   A(29,25,31)           109.652          -DE/DX =    0.0                 !
 ! A58   A(21,26,28)           114.7726         -DE/DX =    0.0                 !
 ! A59   A(21,26,29)           115.1353         -DE/DX =    0.0                 !
 ! A60   A(21,26,44)           108.482          -DE/DX =    0.0                 !
 ! A61   A(28,26,29)           106.5066         -DE/DX =    0.0                 !
 ! A62   A(28,26,44)           106.5466         -DE/DX =    0.0                 !
 ! A63   A(29,26,44)           104.611          -DE/DX =    0.0                 !
 ! A64   A(16,28,26)           115.295          -DE/DX =    0.0                 !
 ! A65   A(16,28,45)           104.4143         -DE/DX =    0.0                 !
 ! A66   A(16,28,46)           108.8307         -DE/DX =    0.0                 !
 ! A67   A(26,28,45)           110.3545         -DE/DX =    0.0                 !
 ! A68   A(26,28,46)           110.6064         -DE/DX =    0.0                 !
 ! A69   A(45,28,46)           106.863          -DE/DX =    0.0                 !
 ! A70   A(25,29,26)           115.3192         -DE/DX =    0.0                 !
 ! A71   A(25,29,30)           122.1865         -DE/DX =    0.0                 !
 ! A72   A(26,29,30)           122.4689         -DE/DX =    0.0                 !
 ! A73   A(37,33,38)           106.4618         -DE/DX =    0.0                 !
 ! A74   A(37,33,46)           130.2695         -DE/DX =    0.0                 !
 ! A75   A(38,33,46)           102.4042         -DE/DX =    0.0                 !
 ! A76   A(16,34,36)           118.2003         -DE/DX =    0.0                 !
 ! A77   A(16,34,39)           125.2306         -DE/DX =    0.0                 !
 ! A78   A(36,34,39)           107.3261         -DE/DX =    0.0                 !
 ! A79   A(12,38,33)           146.2377         -DE/DX =    0.0                 !
 ! A80   A(11,42,43)           110.2194         -DE/DX =    0.0                 !
 ! A81   A(28,46,33)           158.3686         -DE/DX =    0.0                 !
 ! A82   L(13,16,28,35,-1)     183.2759         -DE/DX =    0.0                 !
 ! A83   L(34,16,35,28,-1)     179.2812         -DE/DX =    0.0                 !
 ! A84   L(13,16,28,35,-2)     183.0711         -DE/DX =    0.0                 !
 ! A85   L(34,16,35,28,-2)     175.4851         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -78.6296         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            49.0687         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,40)          165.807          -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           156.8198         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -75.4819         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,40)           41.2565         -DE/DX =    0.0                 !
 ! D7    D(41,1,2,3)            38.7684         -DE/DX =    0.0                 !
 ! D8    D(41,1,2,7)           166.4667         -DE/DX =    0.0                 !
 ! D9    D(41,1,2,40)          -76.795          -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -130.7017         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,42)           51.2056         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -4.1474         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,42)         177.7599         -DE/DX =    0.0                 !
 ! D14   D(41,1,11,12)         109.728          -DE/DX =    0.0                 !
 ! D15   D(41,1,11,42)         -68.3647         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -78.3503         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           37.214          -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          159.1844         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         153.4575         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -90.9782         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          30.9922         -DE/DX =    0.0                 !
 ! D22   D(41,1,13,14)          40.8575         -DE/DX =    0.0                 !
 ! D23   D(41,1,13,15)         156.4218         -DE/DX =    0.0                 !
 ! D24   D(41,1,13,16)         -81.6079         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -52.0185         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -171.0272         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.292          -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.6906         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.6819         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.999          -DE/DX =    0.0                 !
 ! D31   D(40,2,3,4)            61.7422         -DE/DX =    0.0                 !
 ! D32   D(40,2,3,5)           -57.2665         -DE/DX =    0.0                 !
 ! D33   D(40,2,3,6)          -176.9474         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             52.8021         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -68.8044         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           172.182          -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -178.7531         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             59.6404         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.3733         -DE/DX =    0.0                 !
 ! D40   D(40,2,7,8)           -61.4711         -DE/DX =    0.0                 !
 ! D41   D(40,2,7,9)           176.9225         -DE/DX =    0.0                 !
 ! D42   D(40,2,7,10)           57.9088         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,38)        -162.7754         -DE/DX =    0.0                 !
 ! D44   D(42,11,12,38)         15.1444         -DE/DX =    0.0                 !
 ! D45   D(1,11,42,43)         177.8249         -DE/DX =    0.0                 !
 ! D46   D(12,11,42,43)         -0.2755         -DE/DX =    0.0                 !
 ! D47   D(11,12,38,33)        137.0948         -DE/DX =    0.0                 !
 ! D48   D(1,13,16,34)        -109.1983         -DE/DX =    0.0                 !
 ! D49   D(1,13,16,35)          66.2582         -DE/DX =    0.0                 !
 ! D50   D(14,13,16,34)        128.7758         -DE/DX =    0.0                 !
 ! D51   D(14,13,16,35)        -55.7676         -DE/DX =    0.0                 !
 ! D52   D(15,13,16,34)         13.8141         -DE/DX =    0.0                 !
 ! D53   D(15,13,16,35)       -170.7293         -DE/DX =    0.0                 !
 ! D54   D(1,13,28,26)        -162.9794         -DE/DX =    0.0                 !
 ! D55   D(1,13,28,45)          74.3503         -DE/DX =    0.0                 !
 ! D56   D(1,13,28,46)         -39.4893         -DE/DX =    0.0                 !
 ! D57   D(14,13,28,26)         73.8492         -DE/DX =    0.0                 !
 ! D58   D(14,13,28,45)        -48.8211         -DE/DX =    0.0                 !
 ! D59   D(14,13,28,46)       -162.6608         -DE/DX =    0.0                 !
 ! D60   D(15,13,28,26)        -41.4795         -DE/DX =    0.0                 !
 ! D61   D(15,13,28,45)       -164.1499         -DE/DX =    0.0                 !
 ! D62   D(15,13,28,46)         82.0105         -DE/DX =    0.0                 !
 ! D63   D(34,16,28,26)        -55.7695         -DE/DX =    0.0                 !
 ! D64   D(34,16,28,45)       -177.0136         -DE/DX =    0.0                 !
 ! D65   D(34,16,28,46)         69.1516         -DE/DX =    0.0                 !
 ! D66   D(35,16,28,26)        128.7454         -DE/DX =    0.0                 !
 ! D67   D(35,16,28,45)          7.5013         -DE/DX =    0.0                 !
 ! D68   D(35,16,28,46)       -106.3335         -DE/DX =    0.0                 !
 ! D69   D(13,16,34,36)         72.9466         -DE/DX =    0.0                 !
 ! D70   D(13,16,34,39)        -69.461          -DE/DX =    0.0                 !
 ! D71   D(28,16,34,36)       -104.2503         -DE/DX =    0.0                 !
 ! D72   D(28,16,34,39)        113.3421         -DE/DX =    0.0                 !
 ! D73   D(18,20,21,17)        -54.5873         -DE/DX =    0.0                 !
 ! D74   D(18,20,21,23)       -172.8164         -DE/DX =    0.0                 !
 ! D75   D(18,20,21,26)         63.9673         -DE/DX =    0.0                 !
 ! D76   D(19,20,21,17)       -176.6524         -DE/DX =    0.0                 !
 ! D77   D(19,20,21,23)         65.1184         -DE/DX =    0.0                 !
 ! D78   D(19,20,21,26)        -58.0979         -DE/DX =    0.0                 !
 ! D79   D(27,20,21,17)         64.7575         -DE/DX =    0.0                 !
 ! D80   D(27,20,21,23)        -53.4717         -DE/DX =    0.0                 !
 ! D81   D(27,20,21,26)       -176.688          -DE/DX =    0.0                 !
 ! D82   D(17,21,23,22)       -177.2777         -DE/DX =    0.0                 !
 ! D83   D(17,21,23,24)         61.5338         -DE/DX =    0.0                 !
 ! D84   D(17,21,23,32)        -58.904          -DE/DX =    0.0                 !
 ! D85   D(20,21,23,22)        -59.547          -DE/DX =    0.0                 !
 ! D86   D(20,21,23,24)        179.2644         -DE/DX =    0.0                 !
 ! D87   D(20,21,23,32)         58.8266         -DE/DX =    0.0                 !
 ! D88   D(26,21,23,22)         63.7111         -DE/DX =    0.0                 !
 ! D89   D(26,21,23,24)        -57.4775         -DE/DX =    0.0                 !
 ! D90   D(26,21,23,32)       -177.9153         -DE/DX =    0.0                 !
 ! D91   D(17,21,26,28)         82.2496         -DE/DX =    0.0                 !
 ! D92   D(17,21,26,29)        -41.9568         -DE/DX =    0.0                 !
 ! D93   D(17,21,26,44)       -158.7401         -DE/DX =    0.0                 !
 ! D94   D(20,21,26,28)        -36.3553         -DE/DX =    0.0                 !
 ! D95   D(20,21,26,29)       -160.5617         -DE/DX =    0.0                 !
 ! D96   D(20,21,26,44)         82.655          -DE/DX =    0.0                 !
 ! D97   D(23,21,26,28)       -158.2177         -DE/DX =    0.0                 !
 ! D98   D(23,21,26,29)         77.5759         -DE/DX =    0.0                 !
 ! D99   D(23,21,26,44)        -39.2074         -DE/DX =    0.0                 !
 ! D100  D(31,25,29,26)       -177.4462         -DE/DX =    0.0                 !
 ! D101  D(31,25,29,30)          0.7648         -DE/DX =    0.0                 !
 ! D102  D(21,26,28,16)       -161.7785         -DE/DX =    0.0                 !
 ! D103  D(21,26,28,45)        -43.8095         -DE/DX =    0.0                 !
 ! D104  D(21,26,28,46)         74.2279         -DE/DX =    0.0                 !
 ! D105  D(29,26,28,16)        -33.1205         -DE/DX =    0.0                 !
 ! D106  D(29,26,28,45)         84.8486         -DE/DX =    0.0                 !
 ! D107  D(29,26,28,46)       -157.114          -DE/DX =    0.0                 !
 ! D108  D(44,26,28,16)         78.1337         -DE/DX =    0.0                 !
 ! D109  D(44,26,28,45)       -163.8972         -DE/DX =    0.0                 !
 ! D110  D(44,26,28,46)        -45.8598         -DE/DX =    0.0                 !
 ! D111  D(21,26,29,25)        -32.1607         -DE/DX =    0.0                 !
 ! D112  D(21,26,29,30)        149.6339         -DE/DX =    0.0                 !
 ! D113  D(28,26,29,25)       -160.607          -DE/DX =    0.0                 !
 ! D114  D(28,26,29,30)         21.1876         -DE/DX =    0.0                 !
 ! D115  D(44,26,29,25)         86.798          -DE/DX =    0.0                 !
 ! D116  D(44,26,29,30)        -91.4075         -DE/DX =    0.0                 !
 ! D117  D(16,28,46,33)         21.4597         -DE/DX =    0.0                 !
 ! D118  D(26,28,46,33)        149.0872         -DE/DX =    0.0                 !
 ! D119  D(45,28,46,33)        -90.7623         -DE/DX =    0.0                 !
 ! D120  D(37,33,38,12)        146.3132         -DE/DX =    0.0                 !
 ! D121  D(46,33,38,12)          7.2781         -DE/DX =    0.0                 !
 ! D122  D(37,33,46,28)       -144.1939         -DE/DX =    0.0                 !
 ! D123  D(38,33,46,28)        -19.6812         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   35       0.069 Angstoms.
 Leave Link  103 at Sat Jun 12 06:12:15 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.985454    0.367031    0.296962
      2          6           0        4.285079    0.851351   -0.383135
      3          6           0        5.544794    0.388028    0.340051
      4          1           0        5.505540    0.637420    1.396380
      5          1           0        6.408815    0.886473   -0.087973
      6          1           0        5.693635   -0.680984    0.247472
      7          6           0        4.334208    0.512089   -1.869742
      8          1           0        3.453917    0.853608   -2.407991
      9          1           0        4.430821   -0.558732   -2.026800
     10          1           0        5.193914    0.989417   -2.327681
     11          6           0        2.613400   -1.072936    0.017833
     12          8           0        1.511380   -1.415761   -0.339065
     13          7           0        1.829330    1.218929   -0.038317
     14          1           0        1.879164    2.057083    0.520693
     15          1           0        1.891676    1.519051   -1.000208
     16         29           0        0.019790    0.347869    0.227343
     17          1           0       -4.525428    0.115127    1.059673
     18          1           0       -3.638829   -2.181171    1.297437
     19          1           0       -3.975801   -2.504533   -0.399584
     20          6           0       -4.281034   -1.918626    0.464326
     21          6           0       -4.271780   -0.424331    0.149155
     22          1           0       -5.125992   -0.700992   -1.815153
     23          6           0       -5.333195   -0.133590   -0.910467
     24          1           0       -5.387017    0.914442   -1.170361
     25          8           0       -3.681529    2.296869   -0.389537
     26          6           0       -2.873354    0.046153   -0.311954
     27          1           0       -5.289259   -2.221299    0.726726
     28          7           0       -1.748052   -0.610333    0.367175
     29          6           0       -2.628112    1.542886   -0.206004
     30          8           0       -1.532461    2.007385   -0.000472
     31          1           0       -3.428260    3.222019   -0.344710
     32          1           0       -6.307878   -0.440391   -0.544758
     33          8           0       -0.713481   -3.226892   -0.455994
     34          8           0       -0.220558    0.268714   -1.941375
     35         17           0        0.340635    0.256158    2.557836
     36          1           0        0.298006   -0.366687   -2.429800
     37          1           0       -0.882832   -3.838930   -1.165622
     38          1           0        0.193845   -2.938944   -0.556855
     39          1           0       -0.351639    1.024978   -2.508819
     40          1           0        4.243937    1.934119   -0.285836
     41          1           0        3.113223    0.419276    1.373558
     42          8           0        3.584942   -1.919521    0.236548
     43          1           0        3.284859   -2.817617    0.076702
     44          1           0       -2.767197   -0.175015   -1.372026
     45          1           0       -1.923524   -0.670398    1.359453
     46          1           0       -1.632925   -1.561521    0.030230
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544708   0.000000
     3  C    2.559788   1.524646   0.000000
     4  H    2.762727   2.168401   1.086079   0.000000
     5  H    3.483876   2.144437   1.085443   1.755346   0.000000
     6  H    2.904312   2.174798   1.083287   1.758851   1.755257
     7  C    2.556322   1.525620   2.522716   3.472072   2.760228
     8  H    2.788007   2.188808   3.484289   4.327717   3.756992
     9  H    2.888943   2.170532   2.781955   3.782058   3.124120
    10  H    3.486173   2.150884   2.757096   3.753617   2.550073
    11  C    1.513222   2.580342   3.291095   3.631829   4.272664
    12  O    2.399119   3.582617   4.470266   4.814627   5.417398
    13  N    1.474708   2.506933   3.825994   3.988863   4.591805
    14  H    2.032292   2.838860   4.031776   3.991601   4.717897
    15  H    2.050890   2.560270   4.052256   4.425034   4.651546
    16  Cu   2.966543   4.338072   5.526299   5.616399   6.419436
    17  H    7.553710   8.958167  10.099589  10.050198  11.021331
    18  H    7.167664   8.649210   9.584169   9.569416  10.596459
    19  H    7.562415   8.916522   9.977759  10.148555  10.928690
    20  C    7.619324   9.042636  10.093710  10.157713  11.065555
    21  C    7.301749   8.667787   9.851978   9.913569  10.763343
    22  H    8.449690   9.645139  10.940591  11.186365  11.770938
    23  C    8.420715   9.682943  10.962049  11.108293  11.814899
    24  H    8.517685   9.704285  11.048209  11.194315  11.845421
    25  O    6.974541   8.096691   9.449920   9.505025  10.192900
    26  C    5.899099   7.203927   8.450278   8.571689   9.322820
    27  H    8.680728  10.116369  11.150552  11.186975  12.131238
    28  N    4.833865   6.252852   7.360914   7.431739   8.305545
    29  C    5.757407   6.949950   8.272138   8.339292   9.061505
    30  O    4.815681   5.943620   7.268136   7.304892   8.020472
    31  H    7.049711   8.069519   9.434834   9.461729  10.113789
    32  H    9.366239  10.672650  11.914486  12.020255  12.793885
    33  O    5.212039   6.451587   7.270993   7.552511   8.233002
    34  O    3.911308   4.802952   6.201485   6.638129   6.911246
    35  Cl   3.481223   4.956027   5.658553   5.307596   6.649843
    36  H    3.898198   4.644266   5.980840   6.539594   6.663074
    37  H    5.898551   7.022701   7.838916   8.210533   8.755506
    38  H    4.410392   5.579849   6.364419   6.694745   7.312969
    39  H    4.409251   5.103708   6.579490   7.050343   7.182160
    40  H    2.092652   1.087909   2.115268   2.470409   2.413175
    41  H    1.085409   2.155436   2.642281   2.402350   3.635282
    42  O    2.364605   2.924368   3.029276   3.401742   3.994142
    43  H    3.206266   3.830563   3.931007   4.313960   4.848350
    44  H    6.014344   7.194855   8.505141   8.761410   9.326026
    45  H    5.128666   6.625638   7.611518   7.543390   8.599230
    46  H    5.011974   6.404341   7.444217   7.593378   8.406915
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784612   0.000000
     8  H    3.797736   1.086857   0.000000
     9  H    2.604219   1.086582   1.759078   0.000000
    10  H    3.109883   1.084732   1.747136   1.752029   0.000000
    11  C    3.113553   3.006065   3.209776   2.783514   4.051393
    12  O    4.286628   3.745389   3.633723   3.479380   4.827062
    13  N    4.315576   3.182476   2.896221   3.725843   4.076063
    14  H    4.703388   3.758781   3.536296   4.454567   4.498968
    15  H    4.566373   2.781371   2.205734   3.437780   3.598259
    16  Cu   5.766408   4.799889   4.358209   5.035900   5.806142
    17  H   10.282155   9.339818   8.731552   9.497095  10.329770
    18  H    9.510409   8.991885   8.558453   8.877055  10.060390
    19  H    9.861136   8.962009   8.397113   8.780960  10.000445
    20  C   10.053498   9.250873   8.704307   9.162502  10.296925
    21  C    9.969204   8.889086   8.237628   8.971516   9.885988
    22  H   11.014498   9.537816   8.739741   9.560215  10.469987
    23  C   11.100967   9.736313   8.968304   9.836817  10.681277
    24  H   11.284347   9.754651   8.927347   9.964621  10.644299
    25  O    9.857337   8.344368   7.554584   8.754731   9.178198
    26  C    8.615973   7.388690   6.714142   7.527121   8.368614
    27  H   11.100731  10.335578   9.783897  10.238457  11.381345
    28  N    7.442985   6.577045   6.074961   6.626632   7.616583
    29  C    8.625701   7.232183   6.504993   7.586873   8.123542
    30  O    7.713966   6.336236   5.656086   6.800860   7.190012
    31  H    9.939471   8.362138   7.565107   8.881929   9.124613
    32  H   12.030038  10.766466  10.021911  10.841130  11.726652
    33  O    6.930199   6.438775   6.150446   6.004195   7.495184
    34  O    6.377355   4.561826   3.749880   4.725177   5.475870
    35  Cl   5.905136   5.968046   5.891427   6.197787   6.925335
    36  H    6.031532   4.168553   3.383692   4.156856   5.081275
    37  H    7.430974   6.829690   6.509285   6.303669   7.847940
    38  H    5.999418   5.547604   5.332751   5.077215   6.600647
    39  H    6.859504   4.756957   3.810747   5.060871   5.548625
    40  H    3.037237   2.130511   2.509019   3.046340   2.442140
    41  H    3.022775   3.466758   3.821626   3.775579   4.284099
    42  O    2.445542   3.303117   3.834188   2.773085   4.198330
    43  H    3.224370   3.997089   4.436234   3.292493   4.890711
    44  H    8.629280   7.151908   6.390114   7.237917   8.102374
    45  H    7.697904   7.140391   6.740408   7.201172   8.185833
    46  H    7.382481   6.596698   6.136263   6.481202   7.659814
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.208036   0.000000
    13  N    2.422925   2.670793   0.000000
    14  H    3.254073   3.596540   1.008701   0.000000
    15  H    2.876750   3.032303   1.009552   1.613313   0.000000
    16  Cu   2.964691   2.378246   2.025773   2.542585   2.526362
    17  H    7.311620   6.383035   6.542700   6.714201   6.884282
    18  H    6.477340   5.457897   6.576145   7.001026   7.039695
    19  H    6.755832   5.594483   6.906101   7.479028   7.139836
    20  C    6.960443   5.869445   6.887195   7.331949   7.215597
    21  C    6.916909   5.887804   6.321313   6.643009   6.563989
    22  H    7.962183   6.836991   7.431000   7.882599   7.405430
    23  C    8.055587   6.987037   7.341099   7.672379   7.412020
    24  H    8.328754   7.328628   7.310944   7.547362   7.305742
    25  O    7.151759   6.383766   5.626267   5.639798   5.660259
    26  C    5.609419   4.622101   4.854433   5.227194   5.034742
    27  H    8.017062   6.930621   7.943222   8.350647   8.278789
    28  N    4.399807   3.430946   4.038352   4.505038   4.433016
    29  C    5.862258   5.089862   4.472344   4.594347   4.589097
    30  O    5.164966   4.593206   3.453221   3.451560   3.600369
    31  H    7.421571   6.775624   5.634580   5.502249   5.624188
    32  H    8.961351   7.882541   8.320095   8.625556   8.442720
    33  O    3.991513   2.871215   5.138645   5.966248   5.441230
    34  O    3.697274   2.899045   2.954079   3.697144   2.628815
    35  Cl   3.658356   3.543726   3.143748   3.124156   4.081704
    36  H    3.442491   2.635149   3.252434   4.132812   2.852985
    37  H    4.612475   3.505310   5.848811   6.725716   6.035994
    38  H    3.109099   2.025690   4.497956   5.381608   4.790920
    39  H    4.424553   3.759772   3.301156   3.901239   2.748177
    40  H    3.434129   4.323354   2.530432   2.501552   2.493139
    41  H    2.077140   2.977640   2.069109   2.220966   2.887291
    42  O    1.307072   2.210150   3.606604   4.336335   4.027468
    43  H    1.870357   2.298541   4.292494   5.092722   4.680533
    44  H    5.629280   4.573039   4.984970   5.491204   4.971238
    45  H    4.748226   3.903728   4.428005   4.754272   4.991737
    46  H    4.274358   3.169271   4.441037   5.066519   4.793176
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.626656   0.000000
    18  H    4.574564   2.472968   0.000000
    19  H    4.949139   3.048629   1.760112   0.000000
    20  C    4.867263   2.133147   1.084174   1.087564   0.000000
    21  C    4.361190   1.088299   2.192182   2.171625   1.527198
    22  H    5.634800   3.048172   3.753771   2.565060   2.718935
    23  C    5.493712   2.143782   3.455185   2.779369   2.486655
    24  H    5.613211   2.520773   4.327702   3.778229   3.452777
    25  O    4.228345   2.751795   4.785451   4.810421   4.342681
    26  C    2.958404   2.148364   2.852554   2.780120   2.538608
    27  H    5.919123   2.480560   1.746780   1.753274   1.084888
    28  N    2.015681   2.952907   2.628299   3.023041   2.852555
    29  C    2.937217   2.690770   4.141314   4.270286   3.894042
    30  O    2.283719   3.696269   4.864705   5.146513   4.815003
    31  H    4.525155   3.581739   5.651146   5.752930   5.273328
    32  H    6.423151   2.461692   3.680736   3.117746   2.703983
    33  O    3.712621   5.291245   3.567311   3.341813   3.909729
    34  O    2.183431   5.249932   5.308146   4.916285   5.201857
    35  Cl   2.354262   5.093423   4.833768   5.916026   5.520173
    36  H    2.765575   5.972779   5.716932   5.192069   5.634899
    37  H    4.503817   5.818506   4.050968   3.454546   4.229903
    38  H    3.383549   5.849107   4.324582   4.195163   4.701958
    39  H    2.843065   5.566191   5.964276   5.480954   5.739733
    40  H    4.541250   9.056538   9.032184   9.342304   9.385175
    41  H    3.299732   7.651145   7.235905   7.870638   7.808171
    42  O    4.225098   8.402109   7.305944   7.609976   7.869274
    43  H    4.550129   8.400465   7.059229   7.282998   7.628970
    44  H    3.255563   3.014750   3.451150   2.798753   2.950266
    45  H    2.468807   2.734378   2.286603   3.266512   2.813749
    46  H    2.533000   3.498210   2.452230   2.561851   2.707111
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159798   0.000000
    23  C    1.527722   1.087812   0.000000
    24  H    2.185679   1.758840   1.081116   0.000000
    25  O    2.836109   3.620224   2.984376   2.330124   0.000000
    26  C    1.545824   2.809308   2.537981   2.794511   2.392673
    27  H    2.144282   2.966334   2.653462   3.666248   4.923889
    28  N    2.539947   4.022593   3.835741   4.234504   3.572501
    29  C    2.587997   3.723407   3.259497   2.989395   1.308381
    30  O    3.665992   4.851994   4.456170   4.173819   2.203104
    31  H    3.775089   4.520455   3.899868   3.137410   0.960239
    32  H    2.151155   1.754613   1.085300   1.753550   3.796629
    33  O    4.569687   5.262864   5.578245   6.285133   6.271017
    34  O    4.611185   5.001954   5.231030   5.263432   4.301155
    35  Cl   5.247779   7.065634   6.661335   6.865770   5.387886
    36  H    5.247597   5.468940   5.837220   5.962127   5.205180
    37  H    4.987293   5.317232   5.796584   6.548454   6.788449
    38  H    5.173348   5.906980   6.208320   6.809625   6.516153
    39  H    4.953062   5.123923   5.358443   5.211402   4.146954
    40  H    8.846973   9.852826   9.817690   9.725091   7.934440
    41  H    7.533200   8.905478   8.767235   8.886551   7.266533
    42  O    7.998207   9.031870   9.167245   9.513506   8.424460
    43  H    7.926907   8.877029   9.080164   9.522860   8.654820
    44  H    2.154047   2.457016   2.607508   2.844475   2.812738
    45  H    2.653238   4.509419   4.131169   4.572468   3.867068
    46  H    2.875917   4.043200   4.076261   4.654569   4.388639
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472290   0.000000
    28  N    1.469182   3.906999   0.000000
    29  C    1.520388   4.703274   2.395703   0.000000
    30  O    2.396131   5.702993   2.652186   1.207665   0.000000
    31  H    3.224146   5.851582   4.244620   1.865197   2.277694
    32  H    3.476619   2.413688   4.653226   4.193902   5.393743
    33  O    3.924107   4.831955   2.931608   5.145784   5.317507
    34  O    3.121197   6.245851   2.904370   3.229759   2.917391
    35  Cl   4.313876   6.417669   3.148399   4.255343   3.622185
    36  H    3.835783   6.679879   3.474016   4.141728   3.858557
    37  H    4.448011   5.061058   3.677216   5.738538   5.996582
    38  H    4.287014   5.676885   3.169736   5.307857   5.268384
    39  H    3.484732   6.736999   3.591038   3.279255   2.941304
    40  H    7.363485  10.448665   6.542521   6.883639   5.783906
    41  H    6.230511   8.831350   5.069999   6.059739   5.098276
    42  O    6.773058   8.892851   5.492892   7.126441   6.454811
    43  H    6.802634   8.619376   5.503333   7.352356   6.818590
    44  H    1.088089   3.866890   2.062276   2.080898   2.858077
    45  H    2.051639   3.759497   1.009462   2.801022   3.028671
    46  H    2.059216   3.780105   1.015650   3.268570   3.570451
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.663203   0.000000
    33  O    6.997918   6.250579   0.000000
    34  O    4.643350   6.285604   3.829959   0.000000
    35  Cl   5.605861   7.369803   4.725037   4.534093   0.000000
    36  H    5.577765   6.869972   3.619363   0.954569   5.026556
    37  H    7.550503   6.431692   0.952283   4.232392   5.668401
    38  H    7.149973   6.965293   0.957250   3.518195   4.464474
    39  H    4.356139   6.440622   4.735337   0.954521   5.171201
    40  H    7.779765  10.818785   7.158280   5.044412   5.112512
    41  H    7.321120   9.652777   5.593341   4.703780   3.019332
    42  O    8.715406  10.033252   4.545908   4.900362   4.543951
    43  H    9.039953   9.902425   4.054380   5.087831   4.926721
    44  H    3.610017   3.645712   3.790886   2.646965   5.028753
    45  H    4.507694   4.785549   3.360909   3.831121   2.724159
    46  H    5.123091   4.841769   1.963479   3.038382   3.686148
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.879304   0.000000
    38  H    3.183596   1.529642   0.000000
    39  H    1.537860   5.073849   4.452010   0.000000
    40  H    5.045855   7.770835   6.342195   5.185317   0.000000
    41  H    4.796740   6.367748   4.850454   5.238797   2.515322
    42  O    4.508287   5.060753   3.628809   5.630612   3.944325
    43  H    4.605530   4.467225   3.157607   5.888512   4.861096
    44  H    3.248245   4.125253   4.131777   2.926978   7.401639
    45  H    4.402939   4.183138   3.647162   4.506511   6.894059
    46  H    3.347816   2.679421   2.362002   3.844273   6.845209
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.642969   0.000000
    43  H    3.491243   0.960301   0.000000
    44  H    6.516959   6.780892   6.760884   0.000000
    45  H    5.153291   5.758856   5.777825   2.901408   0.000000
    46  H    5.315450   5.234202   5.075878   2.274927   1.626463
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.75D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.980060   -0.374696    0.292752
      2          6           0       -4.278229   -0.884223   -0.371522
      3          6           0       -5.539470   -0.395077    0.331724
      4          1           0       -5.502158   -0.605400    1.396590
      5          1           0       -6.402515   -0.909273   -0.079303
      6          1           0       -5.688471    0.669745    0.199573
      7          6           0       -4.324621   -0.599933   -1.869702
      8          1           0       -3.443195   -0.960695   -2.393340
      9          1           0       -4.421271    0.464344   -2.066254
     10          1           0       -5.183300   -1.094125   -2.311391
     11          6           0       -2.607925    1.054163   -0.038487
     12          8           0       -1.505333    1.384043   -0.405669
     13          7           0       -1.823029   -1.237914   -0.008742
     14          1           0       -1.873667   -2.054941    0.580647
     15          1           0       -1.883440   -1.573264   -0.959051
     16         29           0       -0.014274   -0.356968    0.228110
     17          1           0        4.529271   -0.091995    1.059941
     18          1           0        3.641496    2.211157    1.211328
     19          1           0        3.981611    2.471960   -0.495803
     20          6           0        4.285376    1.918369    0.389668
     21          6           0        4.277194    0.413482    0.129701
     22          1           0        5.135075    0.617976   -1.841833
     23          6           0        5.340726    0.084341   -0.916482
     24          1           0        5.395374   -0.972527   -1.137518
     25          8           0        3.688831   -2.325930   -0.309575
     26          6           0        2.879801   -0.074195   -0.316432
     27          1           0        5.293002    2.230885    0.642663
     28          7           0        1.752996    0.606412    0.335932
     29          6           0        2.634828   -1.566108   -0.155922
     30          8           0        1.538932   -2.023148    0.064487
     31          1           0        3.435768   -3.248901   -0.231203
     32          1           0        6.314610    0.404771   -0.560464
     33          8           0        0.719178    3.190497   -0.584963
     34          8           0        0.230197   -0.357606   -1.941592
     35         17           0       -0.339604   -0.179656    2.553033
     36          1           0       -0.287633    0.259185   -2.454060
     37          1           0        0.889693    3.776064   -1.316317
     38          1           0       -0.187863    2.898683   -0.676879
     39          1           0        0.362601   -1.134196   -2.480562
     40          1           0       -4.236932   -1.962659   -0.234353
     41          1           0       -3.109871   -0.387325    1.370297
     42          8           0       -3.580151    1.907852    0.147070
     43          1           0       -3.280045    2.799571   -0.045158
     44          1           0        2.775602    0.107760   -1.384127
     45          1           0        1.926551    0.703030    1.325657
     46          1           0        1.638214    1.544507   -0.036018
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4887086      0.1492791      0.1403322
 Leave Link  202 at Sat Jun 12 06:12:15 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37111-102.74177 -39.74424 -34.83144 -34.81108
 Alpha  occ. eigenvalues --  -34.78991 -19.76322 -19.75942 -19.73072 -19.71630
 Alpha  occ. eigenvalues --  -19.71030 -19.69072 -14.85411 -14.83950 -10.77013
 Alpha  occ. eigenvalues --  -10.76430 -10.66098 -10.65676 -10.60932 -10.60442
 Alpha  occ. eigenvalues --  -10.57822 -10.57403 -10.57158 -10.56895  -9.81846
 Alpha  occ. eigenvalues --   -7.46894  -7.46599  -7.46594  -4.77303  -3.23958
 Alpha  occ. eigenvalues --   -3.19928  -3.15773  -1.30877  -1.30451  -1.21093
 Alpha  occ. eigenvalues --   -1.20607  -1.20220  -1.16428  -1.08323  -1.07302
 Alpha  occ. eigenvalues --   -0.93708  -0.93074  -0.86102  -0.85402  -0.85055
 Alpha  occ. eigenvalues --   -0.80150  -0.79330  -0.74927  -0.74167  -0.69475
 Alpha  occ. eigenvalues --   -0.69003  -0.67071  -0.65701  -0.65092  -0.64834
 Alpha  occ. eigenvalues --   -0.63495  -0.62981  -0.61789  -0.59547  -0.58608
 Alpha  occ. eigenvalues --   -0.58329  -0.57941  -0.57193  -0.56782  -0.55799
 Alpha  occ. eigenvalues --   -0.54770  -0.53759  -0.53364  -0.53155  -0.52917
 Alpha  occ. eigenvalues --   -0.52178  -0.51860  -0.50966  -0.50123  -0.49347
 Alpha  occ. eigenvalues --   -0.47892  -0.47666  -0.47205  -0.46360  -0.45817
 Alpha  occ. eigenvalues --   -0.45499  -0.44961  -0.44489  -0.43738  -0.43247
 Alpha  occ. eigenvalues --   -0.42031  -0.41205  -0.41098  -0.41004  -0.40770
 Alpha  occ. eigenvalues --   -0.40278  -0.39750  -0.39111  -0.38213  -0.33989
 Alpha  occ. eigenvalues --   -0.33932  -0.33832
 Alpha virt. eigenvalues --   -0.00577   0.00733   0.01232   0.01504   0.01797
 Alpha virt. eigenvalues --    0.02483   0.02510   0.02777   0.03399   0.03875
 Alpha virt. eigenvalues --    0.04286   0.04586   0.04845   0.05300   0.05680
 Alpha virt. eigenvalues --    0.05903   0.06275   0.06539   0.06675   0.07289
 Alpha virt. eigenvalues --    0.08041   0.08301   0.08490   0.08890   0.09147
 Alpha virt. eigenvalues --    0.09589   0.09886   0.10340   0.10661   0.10696
 Alpha virt. eigenvalues --    0.11141   0.11422   0.11993   0.12173   0.12469
 Alpha virt. eigenvalues --    0.12973   0.13116   0.13571   0.13749   0.13837
 Alpha virt. eigenvalues --    0.14467   0.14700   0.14753   0.14870   0.15126
 Alpha virt. eigenvalues --    0.15367   0.15431   0.15603   0.16002   0.16168
 Alpha virt. eigenvalues --    0.16449   0.16595   0.16831   0.16996   0.17229
 Alpha virt. eigenvalues --    0.17605   0.17700   0.17902   0.18475   0.18602
 Alpha virt. eigenvalues --    0.18959   0.19230   0.19583   0.19909   0.20089
 Alpha virt. eigenvalues --    0.20244   0.20445   0.21111   0.21151   0.21345
 Alpha virt. eigenvalues --    0.21596   0.21815   0.22143   0.22444   0.22599
 Alpha virt. eigenvalues --    0.23066   0.23363   0.23604   0.24180   0.24687
 Alpha virt. eigenvalues --    0.25057   0.25255   0.25450   0.25677   0.25913
 Alpha virt. eigenvalues --    0.26192   0.26641   0.26734   0.27125   0.27646
 Alpha virt. eigenvalues --    0.27874   0.28089   0.28240   0.28531   0.29332
 Alpha virt. eigenvalues --    0.29477   0.29786   0.29959   0.30488   0.30971
 Alpha virt. eigenvalues --    0.31338   0.31556   0.31966   0.32367   0.32736
 Alpha virt. eigenvalues --    0.33215   0.33337   0.33545   0.33639   0.33995
 Alpha virt. eigenvalues --    0.34542   0.34699   0.34973   0.35650   0.35772
 Alpha virt. eigenvalues --    0.36133   0.36312   0.36704   0.36988   0.37275
 Alpha virt. eigenvalues --    0.37926   0.38015   0.38144   0.38502   0.38893
 Alpha virt. eigenvalues --    0.39096   0.39752   0.40053   0.40916   0.41137
 Alpha virt. eigenvalues --    0.41703   0.41879   0.42727   0.43241   0.43607
 Alpha virt. eigenvalues --    0.44425   0.44693   0.45247   0.45699   0.46114
 Alpha virt. eigenvalues --    0.46584   0.46792   0.47915   0.48182   0.48934
 Alpha virt. eigenvalues --    0.49696   0.49833   0.50470   0.50894   0.51284
 Alpha virt. eigenvalues --    0.52814   0.52901   0.53183   0.53713   0.54805
 Alpha virt. eigenvalues --    0.55035   0.55198   0.57287   0.57701   0.57959
 Alpha virt. eigenvalues --    0.58278   0.58743   0.59010   0.60145   0.61159
 Alpha virt. eigenvalues --    0.61956   0.62286   0.63448   0.63623   0.64019
 Alpha virt. eigenvalues --    0.64296   0.64794   0.64889   0.66134   0.66871
 Alpha virt. eigenvalues --    0.66940   0.68161   0.69006   0.69349   0.69836
 Alpha virt. eigenvalues --    0.71337   0.71858   0.72441   0.73045   0.73824
 Alpha virt. eigenvalues --    0.74864   0.74967   0.75403   0.75695   0.76371
 Alpha virt. eigenvalues --    0.76745   0.77015   0.77701   0.78135   0.78620
 Alpha virt. eigenvalues --    0.79053   0.79956   0.80472   0.80741   0.81329
 Alpha virt. eigenvalues --    0.81988   0.82047   0.83016   0.83334   0.83992
 Alpha virt. eigenvalues --    0.84511   0.84937   0.85357   0.86587   0.86748
 Alpha virt. eigenvalues --    0.87102   0.87546   0.89109   0.90005   0.90422
 Alpha virt. eigenvalues --    0.91322   0.92828   0.95381   0.96138   0.97231
 Alpha virt. eigenvalues --    0.98467   0.99957   1.01110   1.02901   1.03607
 Alpha virt. eigenvalues --    1.04888   1.06546   1.07411   1.08573   1.08951
 Alpha virt. eigenvalues --    1.09651   1.11119   1.12669   1.13008   1.13157
 Alpha virt. eigenvalues --    1.14502   1.15470   1.15756   1.17061   1.17221
 Alpha virt. eigenvalues --    1.18754   1.19515   1.20261   1.21186   1.21912
 Alpha virt. eigenvalues --    1.22815   1.22931   1.23263   1.25868   1.26537
 Alpha virt. eigenvalues --    1.26851   1.27414   1.27972   1.28477   1.29698
 Alpha virt. eigenvalues --    1.31153   1.31869   1.32477   1.33346   1.33774
 Alpha virt. eigenvalues --    1.35685   1.36379   1.37070   1.38950   1.39633
 Alpha virt. eigenvalues --    1.40698   1.42037   1.43036   1.44333   1.45455
 Alpha virt. eigenvalues --    1.47467   1.49786   1.50424   1.51102   1.51602
 Alpha virt. eigenvalues --    1.54148   1.54396   1.54737   1.56001   1.56652
 Alpha virt. eigenvalues --    1.56890   1.57434   1.57864   1.58406   1.59567
 Alpha virt. eigenvalues --    1.60078   1.60939   1.61357   1.63103   1.63989
 Alpha virt. eigenvalues --    1.65748   1.66161   1.66932   1.67794   1.68188
 Alpha virt. eigenvalues --    1.68379   1.68789   1.69733   1.70173   1.70984
 Alpha virt. eigenvalues --    1.71617   1.72892   1.73397   1.73489   1.74593
 Alpha virt. eigenvalues --    1.74943   1.75996   1.76267   1.77535   1.78111
 Alpha virt. eigenvalues --    1.78424   1.79423   1.80206   1.81010   1.81203
 Alpha virt. eigenvalues --    1.82516   1.82886   1.83828   1.84390   1.85946
 Alpha virt. eigenvalues --    1.86407   1.87031   1.88614   1.88921   1.89625
 Alpha virt. eigenvalues --    1.90178   1.90414   1.91716   1.92026   1.92354
 Alpha virt. eigenvalues --    1.93208   1.94439   1.97084   1.97906   1.98874
 Alpha virt. eigenvalues --    1.99716   2.01322   2.02049   2.03131   2.03971
 Alpha virt. eigenvalues --    2.05718   2.06581   2.08224   2.09501   2.11258
 Alpha virt. eigenvalues --    2.11936   2.12166   2.13384   2.14058   2.14986
 Alpha virt. eigenvalues --    2.16233   2.16363   2.18148   2.18625   2.19014
 Alpha virt. eigenvalues --    2.19443   2.20758   2.21241   2.23376   2.23729
 Alpha virt. eigenvalues --    2.24914   2.26945   2.28196   2.28486   2.29249
 Alpha virt. eigenvalues --    2.29540   2.31334   2.32247   2.33944   2.35158
 Alpha virt. eigenvalues --    2.35801   2.38115   2.38741   2.41803   2.43020
 Alpha virt. eigenvalues --    2.44175   2.45781   2.46669   2.47555   2.49539
 Alpha virt. eigenvalues --    2.49911   2.52176   2.52905   2.54469   2.59109
 Alpha virt. eigenvalues --    2.59386   2.60253   2.60839   2.62143   2.63260
 Alpha virt. eigenvalues --    2.63990   2.64039   2.64574   2.64833   2.65270
 Alpha virt. eigenvalues --    2.65657   2.67233   2.67309   2.68058   2.68668
 Alpha virt. eigenvalues --    2.69172   2.71768   2.72586   2.73126   2.74887
 Alpha virt. eigenvalues --    2.75717   2.75994   2.76907   2.77773   2.78400
 Alpha virt. eigenvalues --    2.79226   2.79744   2.81041   2.81199   2.82259
 Alpha virt. eigenvalues --    2.83280   2.84514   2.85398   2.86531   2.89329
 Alpha virt. eigenvalues --    2.89585   2.90301   2.91445   2.92095   2.93797
 Alpha virt. eigenvalues --    2.96195   2.98124   2.98917   3.00776   3.02229
 Alpha virt. eigenvalues --    3.02974   3.03567   3.05561   3.06217   3.08291
 Alpha virt. eigenvalues --    3.08919   3.10007   3.11836   3.12695   3.14000
 Alpha virt. eigenvalues --    3.15776   3.16527   3.17200   3.18740   3.19130
 Alpha virt. eigenvalues --    3.19804   3.20410   3.22475   3.24928   3.26258
 Alpha virt. eigenvalues --    3.28065   3.29192   3.30413   3.30660   3.31861
 Alpha virt. eigenvalues --    3.32792   3.34289   3.35029   3.36436   3.39149
 Alpha virt. eigenvalues --    3.40095   3.41136   3.42974   3.45170   3.46885
 Alpha virt. eigenvalues --    3.48482   3.50532   3.52591   3.60640   3.62437
 Alpha virt. eigenvalues --    3.74646   3.75398   3.76993   3.77910   3.85745
 Alpha virt. eigenvalues --    3.86306   3.88357   3.90321   3.94711   3.95263
 Alpha virt. eigenvalues --    3.95351   3.96000   3.98627   3.98879   3.99877
 Alpha virt. eigenvalues --    4.00245   4.01098   4.01998   4.03149   4.03475
 Alpha virt. eigenvalues --    4.05587   4.06968   4.08546   4.09189   4.09796
 Alpha virt. eigenvalues --    4.10160   4.11586   4.15662   4.18764   4.24464
 Alpha virt. eigenvalues --    4.25494   4.28230   4.29392   4.32750   4.41593
 Alpha virt. eigenvalues --    4.44140   4.47215   4.47937   4.52392   4.54551
 Alpha virt. eigenvalues --    4.89555   4.92005   4.98659   5.01240   5.20242
 Alpha virt. eigenvalues --    5.20616   5.24389   5.27333   5.30754   5.34045
 Alpha virt. eigenvalues --    5.47985   5.49775   5.62107   5.63469   5.67256
 Alpha virt. eigenvalues --    5.68222   5.85358   5.86476   5.88469   5.92144
 Alpha virt. eigenvalues --    6.12794   6.14773   7.64649   7.68504   7.71768
 Alpha virt. eigenvalues --    7.82495   7.83035  10.11854  10.17920  10.22989
 Alpha virt. eigenvalues --   10.32016  24.21985  24.22531  24.25579  24.27251
 Alpha virt. eigenvalues --   24.28874  24.29944  24.42348  24.42888  24.43121
 Alpha virt. eigenvalues --   24.43499  26.36048  26.63472  26.89073  33.02589
 Alpha virt. eigenvalues --   36.11562  36.15554  43.75934  43.79293  43.86472
 Alpha virt. eigenvalues --   50.48861  50.50403  50.53886  50.55621  50.62936
 Alpha virt. eigenvalues --   50.63797 185.55266 217.18040 982.34365
  Beta  occ. eigenvalues -- -325.37105-102.74105 -39.71494 -34.79005 -34.78440
  Beta  occ. eigenvalues --  -34.78025 -19.76323 -19.75943 -19.72962 -19.71622
  Beta  occ. eigenvalues --  -19.71018 -19.69073 -14.85212 -14.83736 -10.77010
  Beta  occ. eigenvalues --  -10.76428 -10.66104 -10.65683 -10.60927 -10.60434
  Beta  occ. eigenvalues --  -10.57822 -10.57402 -10.57157 -10.56895  -9.81774
  Beta  occ. eigenvalues --   -7.46652  -7.46557  -7.46553  -4.70787  -3.13260
  Beta  occ. eigenvalues --   -3.12647  -3.11708  -1.30871  -1.30443  -1.21064
  Beta  occ. eigenvalues --   -1.20537  -1.20084  -1.16428  -1.08014  -1.06968
  Beta  occ. eigenvalues --   -0.93636  -0.92993  -0.85635  -0.85366  -0.84956
  Beta  occ. eigenvalues --   -0.80147  -0.79315  -0.74868  -0.74111  -0.69401
  Beta  occ. eigenvalues --   -0.68968  -0.66978  -0.65569  -0.64883  -0.64745
  Beta  occ. eigenvalues --   -0.63184  -0.61778  -0.59384  -0.58587  -0.58251
  Beta  occ. eigenvalues --   -0.57637  -0.56752  -0.56499  -0.55320  -0.53725
  Beta  occ. eigenvalues --   -0.53260  -0.53095  -0.52222  -0.51995  -0.51171
  Beta  occ. eigenvalues --   -0.50491  -0.50056  -0.49538  -0.48950  -0.48054
  Beta  occ. eigenvalues --   -0.47513  -0.47165  -0.46314  -0.45988  -0.45448
  Beta  occ. eigenvalues --   -0.45188  -0.44324  -0.43823  -0.43188  -0.41946
  Beta  occ. eigenvalues --   -0.41190  -0.41130  -0.40924  -0.40804  -0.40407
  Beta  occ. eigenvalues --   -0.39631  -0.39149  -0.38751  -0.35857  -0.33766
  Beta  occ. eigenvalues --   -0.33649
  Beta virt. eigenvalues --   -0.03414  -0.00430   0.00740   0.01235   0.01515
  Beta virt. eigenvalues --    0.01810   0.02492   0.02529   0.02784   0.03403
  Beta virt. eigenvalues --    0.03922   0.04305   0.04594   0.04848   0.05307
  Beta virt. eigenvalues --    0.05684   0.05929   0.06279   0.06558   0.06710
  Beta virt. eigenvalues --    0.07294   0.08060   0.08321   0.08494   0.08900
  Beta virt. eigenvalues --    0.09158   0.09597   0.09906   0.10346   0.10669
  Beta virt. eigenvalues --    0.10713   0.11149   0.11507   0.12041   0.12184
  Beta virt. eigenvalues --    0.12486   0.12979   0.13128   0.13604   0.13762
  Beta virt. eigenvalues --    0.13852   0.14481   0.14719   0.14759   0.14905
  Beta virt. eigenvalues --    0.15140   0.15398   0.15478   0.15783   0.16011
  Beta virt. eigenvalues --    0.16196   0.16460   0.16620   0.16838   0.17013
  Beta virt. eigenvalues --    0.17302   0.17621   0.17709   0.17937   0.18486
  Beta virt. eigenvalues --    0.18621   0.18975   0.19260   0.19642   0.19925
  Beta virt. eigenvalues --    0.20097   0.20267   0.20450   0.21126   0.21237
  Beta virt. eigenvalues --    0.21403   0.21615   0.21824   0.22188   0.22467
  Beta virt. eigenvalues --    0.22627   0.23089   0.23409   0.23630   0.24255
  Beta virt. eigenvalues --    0.24702   0.25083   0.25280   0.25467   0.25709
  Beta virt. eigenvalues --    0.25936   0.26220   0.26661   0.26777   0.27153
  Beta virt. eigenvalues --    0.27684   0.27899   0.28123   0.28287   0.28583
  Beta virt. eigenvalues --    0.29355   0.29527   0.29800   0.30007   0.30522
  Beta virt. eigenvalues --    0.31012   0.31376   0.31579   0.32009   0.32392
  Beta virt. eigenvalues --    0.32753   0.33236   0.33364   0.33662   0.33725
  Beta virt. eigenvalues --    0.34029   0.34581   0.34735   0.35000   0.35685
  Beta virt. eigenvalues --    0.35790   0.36151   0.36347   0.36747   0.37010
  Beta virt. eigenvalues --    0.37295   0.37955   0.38038   0.38190   0.38542
  Beta virt. eigenvalues --    0.38918   0.39129   0.39817   0.40068   0.40941
  Beta virt. eigenvalues --    0.41165   0.41813   0.41982   0.42748   0.43273
  Beta virt. eigenvalues --    0.43638   0.44459   0.44721   0.45274   0.45725
  Beta virt. eigenvalues --    0.46164   0.46599   0.46829   0.47959   0.48202
  Beta virt. eigenvalues --    0.48980   0.49736   0.49869   0.50502   0.50949
  Beta virt. eigenvalues --    0.51319   0.52871   0.52931   0.53228   0.53783
  Beta virt. eigenvalues --    0.54884   0.55084   0.55380   0.57326   0.57839
  Beta virt. eigenvalues --    0.58011   0.58324   0.58780   0.59042   0.60181
  Beta virt. eigenvalues --    0.61190   0.62018   0.62350   0.63476   0.63652
  Beta virt. eigenvalues --    0.64049   0.64332   0.64808   0.64915   0.66175
  Beta virt. eigenvalues --    0.66921   0.66981   0.68212   0.69048   0.69393
  Beta virt. eigenvalues --    0.69887   0.71355   0.71888   0.72459   0.73127
  Beta virt. eigenvalues --    0.73894   0.74905   0.75023   0.75455   0.75713
  Beta virt. eigenvalues --    0.76410   0.76755   0.77044   0.77727   0.78155
  Beta virt. eigenvalues --    0.78647   0.79092   0.80035   0.80532   0.80775
  Beta virt. eigenvalues --    0.81364   0.82006   0.82085   0.83055   0.83365
  Beta virt. eigenvalues --    0.84074   0.84578   0.84959   0.85394   0.86614
  Beta virt. eigenvalues --    0.86805   0.87163   0.87569   0.89133   0.90014
  Beta virt. eigenvalues --    0.90544   0.91689   0.93018   0.95444   0.96420
  Beta virt. eigenvalues --    0.97319   0.98841   1.00073   1.01208   1.02985
  Beta virt. eigenvalues --    1.03676   1.05137   1.06602   1.07544   1.08689
  Beta virt. eigenvalues --    1.09116   1.09835   1.11258   1.12779   1.13119
  Beta virt. eigenvalues --    1.13275   1.14555   1.15526   1.15791   1.17097
  Beta virt. eigenvalues --    1.17265   1.18908   1.19591   1.20312   1.21253
  Beta virt. eigenvalues --    1.22015   1.22861   1.22958   1.23325   1.25923
  Beta virt. eigenvalues --    1.26625   1.26892   1.27499   1.27999   1.28507
  Beta virt. eigenvalues --    1.29715   1.31239   1.31949   1.32549   1.33399
  Beta virt. eigenvalues --    1.33802   1.35778   1.36394   1.37179   1.38983
  Beta virt. eigenvalues --    1.39666   1.40821   1.42112   1.43143   1.44477
  Beta virt. eigenvalues --    1.45501   1.47518   1.49829   1.50440   1.51150
  Beta virt. eigenvalues --    1.51625   1.54191   1.54430   1.54808   1.56017
  Beta virt. eigenvalues --    1.56676   1.56907   1.57453   1.57908   1.58432
  Beta virt. eigenvalues --    1.59583   1.60176   1.61020   1.61472   1.63125
  Beta virt. eigenvalues --    1.64004   1.65768   1.66390   1.66951   1.67823
  Beta virt. eigenvalues --    1.68279   1.68427   1.68910   1.69939   1.70291
  Beta virt. eigenvalues --    1.71017   1.71733   1.72923   1.73429   1.73593
  Beta virt. eigenvalues --    1.74666   1.74971   1.76231   1.76501   1.77619
  Beta virt. eigenvalues --    1.78219   1.78537   1.79468   1.80251   1.81152
  Beta virt. eigenvalues --    1.81303   1.82626   1.82935   1.83922   1.84413
  Beta virt. eigenvalues --    1.86046   1.86425   1.87064   1.88664   1.89033
  Beta virt. eigenvalues --    1.89727   1.90305   1.90454   1.91951   1.92069
  Beta virt. eigenvalues --    1.92370   1.93295   1.94590   1.97331   1.98028
  Beta virt. eigenvalues --    1.98944   1.99805   2.01616   2.02344   2.03168
  Beta virt. eigenvalues --    2.04274   2.05779   2.06837   2.08329   2.09735
  Beta virt. eigenvalues --    2.11378   2.11981   2.12249   2.13452   2.14258
  Beta virt. eigenvalues --    2.15052   2.16392   2.16579   2.18210   2.18668
  Beta virt. eigenvalues --    2.19090   2.19523   2.20990   2.21345   2.23545
  Beta virt. eigenvalues --    2.23827   2.24957   2.27082   2.28368   2.28543
  Beta virt. eigenvalues --    2.29331   2.29885   2.31385   2.32663   2.34281
  Beta virt. eigenvalues --    2.35482   2.36577   2.38337   2.39502   2.41878
  Beta virt. eigenvalues --    2.43351   2.44911   2.45967   2.46855   2.47967
  Beta virt. eigenvalues --    2.49611   2.50005   2.52334   2.53266   2.54746
  Beta virt. eigenvalues --    2.59224   2.59440   2.60333   2.60901   2.62187
  Beta virt. eigenvalues --    2.63386   2.64028   2.64077   2.64613   2.64882
  Beta virt. eigenvalues --    2.65410   2.65848   2.67270   2.67387   2.68181
  Beta virt. eigenvalues --    2.68722   2.69203   2.71970   2.72609   2.73326
  Beta virt. eigenvalues --    2.74942   2.75865   2.76169   2.76936   2.77796
  Beta virt. eigenvalues --    2.78473   2.79415   2.79831   2.81057   2.81264
  Beta virt. eigenvalues --    2.82333   2.83318   2.84532   2.85424   2.86545
  Beta virt. eigenvalues --    2.89349   2.89638   2.90339   2.91478   2.92138
  Beta virt. eigenvalues --    2.93853   2.96371   2.98165   2.98953   3.00810
  Beta virt. eigenvalues --    3.02258   3.03012   3.03677   3.05655   3.06289
  Beta virt. eigenvalues --    3.08339   3.08979   3.10031   3.11865   3.12723
  Beta virt. eigenvalues --    3.14024   3.15854   3.16599   3.17238   3.18766
  Beta virt. eigenvalues --    3.19148   3.19875   3.20490   3.22625   3.24971
  Beta virt. eigenvalues --    3.26329   3.28105   3.29221   3.30499   3.30745
  Beta virt. eigenvalues --    3.31914   3.32827   3.34302   3.35051   3.36476
  Beta virt. eigenvalues --    3.39215   3.40166   3.41199   3.43017   3.45291
  Beta virt. eigenvalues --    3.46961   3.48509   3.50553   3.52664   3.60664
  Beta virt. eigenvalues --    3.62446   3.74773   3.75435   3.77049   3.77958
  Beta virt. eigenvalues --    3.85801   3.86337   3.88535   3.90349   3.94732
  Beta virt. eigenvalues --    3.95265   3.95358   3.96013   3.98668   3.98895
  Beta virt. eigenvalues --    3.99890   4.01013   4.01492   4.02254   4.03233
  Beta virt. eigenvalues --    4.03893   4.06366   4.08388   4.09565   4.09805
  Beta virt. eigenvalues --    4.10579   4.12961   4.14005   4.17330   4.23714
  Beta virt. eigenvalues --    4.24735   4.25547   4.28536   4.29461   4.34296
  Beta virt. eigenvalues --    4.41953   4.44345   4.47230   4.47970   4.52697
  Beta virt. eigenvalues --    4.54790   4.89674   4.92130   4.98761   5.01347
  Beta virt. eigenvalues --    5.20243   5.20617   5.24391   5.27351   5.30788
  Beta virt. eigenvalues --    5.34134   5.48030   5.49815   5.62111   5.63473
  Beta virt. eigenvalues --    5.67326   5.68358   5.85384   5.86484   5.88509
  Beta virt. eigenvalues --    5.92152   6.12812   6.14790   7.66492   7.70167
  Beta virt. eigenvalues --    7.73810   7.85037   7.93030  10.12166  10.21000
  Beta virt. eigenvalues --   10.25705  10.34963  24.21986  24.22530  24.25577
  Beta virt. eigenvalues --   24.27253  24.28874  24.29947  24.42349  24.42889
  Beta virt. eigenvalues --   24.43122  24.43500  26.36085  26.63509  26.89234
  Beta virt. eigenvalues --   33.05431  36.11734  36.15733  43.78337  43.81517
  Beta virt. eigenvalues --   43.88728  50.48865  50.50404  50.53886  50.55711
  Beta virt. eigenvalues --   50.62943  50.63805 185.56272 217.18094 982.34556
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   19.667786  -4.515711  -0.348020  -0.014694   0.036682  -0.045456
     2  C   -4.515711   9.705806  -0.198478  -0.034094  -0.073622   0.068955
     3  C   -0.348020  -0.198478   6.047244   0.409535   0.420932   0.384474
     4  H   -0.014694  -0.034094   0.409535   0.565970  -0.014424  -0.048884
     5  H    0.036682  -0.073622   0.420932  -0.014424   0.531033  -0.035897
     6  H   -0.045456   0.068955   0.384474  -0.048884  -0.035897   0.534719
     7  C    0.939729  -0.611382  -0.335556   0.001100  -0.017148  -0.012730
     8  H   -0.132783   0.015062   0.040119  -0.004090   0.002848  -0.004134
     9  H    0.008401   0.060828  -0.015957  -0.002952   0.003072   0.007207
    10  H   -0.001772  -0.049090   0.002254   0.002268  -0.004126   0.003660
    11  C   -6.678606   0.180132   0.530951   0.028921   0.001774  -0.024854
    12  O   -0.261160   0.088608  -0.005378   0.000713   0.000393   0.001099
    13  N   -1.692937  -0.001410   0.110748  -0.003059  -0.008449   0.005594
    14  H   -0.038082   0.009383   0.023131  -0.000339  -0.000071   0.001386
    15  H   -0.117422   0.081375  -0.026260   0.001698   0.000431  -0.000047
    16  Cu   0.622083   0.262819  -0.113877   0.001431  -0.001136  -0.009740
    17  H   -0.000449  -0.000247   0.000017  -0.000001   0.000000   0.000002
    18  H    0.002287  -0.000293  -0.000087  -0.000030  -0.000002   0.000011
    19  H   -0.000887  -0.000126   0.000045   0.000003   0.000001  -0.000002
    20  C    0.004714   0.000700  -0.000101   0.000000  -0.000004  -0.000001
    21  C   -0.031502   0.003160   0.000099   0.000023   0.000015  -0.000003
    22  H   -0.000313   0.000027  -0.000001   0.000000   0.000000   0.000001
    23  C    0.002806   0.000073  -0.000004  -0.000001   0.000001  -0.000001
    24  H   -0.000083   0.000050   0.000003   0.000001   0.000000   0.000000
    25  O   -0.002377   0.000086   0.000005   0.000000   0.000000   0.000001
    26  C   -0.090189  -0.025353   0.001471  -0.000172  -0.000057   0.000203
    27  H   -0.000361   0.000090  -0.000004   0.000001   0.000000   0.000000
    28  N   -0.274126   0.016845  -0.000326  -0.000180   0.000030   0.000161
    29  C    0.053619   0.016759  -0.001793   0.000434   0.000057  -0.000174
    30  O   -0.035123   0.002566  -0.000455   0.000017  -0.000014  -0.000005
    31  H   -0.000777   0.000229   0.000016   0.000005   0.000000   0.000000
    32  H    0.000116  -0.000019   0.000000   0.000000   0.000000   0.000000
    33  O    0.026775  -0.000126  -0.000281   0.000015   0.000001  -0.000035
    34  O    0.113985  -0.038504  -0.003525  -0.000137  -0.000012  -0.000009
    35  Cl  -0.401368  -0.077154   0.019654  -0.002918   0.000030   0.002449
    36  H    0.028831  -0.004244  -0.001100   0.000126  -0.000044   0.000026
    37  H    0.003074   0.000382  -0.000135   0.000004  -0.000003   0.000008
    38  H   -0.080691   0.003304   0.001081   0.000050   0.000019  -0.000101
    39  H   -0.013816   0.001356   0.000765  -0.000016  -0.000043   0.000049
    40  H   -0.128327   0.565992  -0.075087  -0.012414  -0.013297   0.010387
    41  H    0.512131   0.071329  -0.141078  -0.031873   0.001342   0.005468
    42  O   -0.101895   0.028075   0.033954   0.004177   0.001455  -0.015513
    43  H   -0.029894   0.004016  -0.000860   0.000776  -0.000339  -0.000498
    44  H    0.011966  -0.003267   0.000219   0.000012   0.000011  -0.000023
    45  H   -0.030555   0.001975   0.000970   0.000734   0.000004  -0.000232
    46  H   -0.009063   0.000390   0.001070  -0.000179   0.000051   0.000128
               7          8          9         10         11         12
     1  C    0.939729  -0.132783   0.008401  -0.001772  -6.678606  -0.261160
     2  C   -0.611382   0.015062   0.060828  -0.049090   0.180132   0.088608
     3  C   -0.335556   0.040119  -0.015957   0.002254   0.530951  -0.005378
     4  H    0.001100  -0.004090  -0.002952   0.002268   0.028921   0.000713
     5  H   -0.017148   0.002848   0.003072  -0.004126   0.001774   0.000393
     6  H   -0.012730  -0.004134   0.007207   0.003660  -0.024854   0.001099
     7  C    6.126793   0.332959   0.385790   0.413658  -0.560147  -0.015564
     8  H    0.332959   0.601591  -0.048285  -0.030210   0.095276  -0.003165
     9  H    0.385790  -0.048285   0.510994  -0.018573  -0.071732   0.004624
    10  H    0.413658  -0.030210  -0.018573   0.504945  -0.018479  -0.000153
    11  C   -0.560147   0.095276  -0.071732  -0.018479  11.320093   0.452696
    12  O   -0.015564  -0.003165   0.004624  -0.000153   0.452696   8.093591
    13  N   -0.039525   0.035087  -0.022167   0.004094   1.110158  -0.002000
    14  H   -0.007210   0.007218  -0.000588   0.000094   0.025455   0.002621
    15  H   -0.002438  -0.014873   0.001466  -0.000230   0.022713   0.002712
    16  Cu   0.121964  -0.004112   0.002390   0.005310  -1.753403   0.080438
    17  H   -0.000035   0.000059  -0.000006  -0.000004   0.001362   0.000292
    18  H   -0.000061   0.000011   0.000010  -0.000003  -0.002771  -0.000208
    19  H   -0.000066   0.000035  -0.000002  -0.000005   0.002090   0.000636
    20  C    0.000451  -0.000150  -0.000006   0.000036  -0.021435  -0.004497
    21  C   -0.001137   0.000026   0.000016  -0.000057   0.055590   0.006720
    22  H   -0.000009  -0.000010   0.000000   0.000000   0.000432   0.000090
    23  C    0.000003  -0.000009   0.000007  -0.000002  -0.002346  -0.000135
    24  H    0.000007  -0.000010   0.000003   0.000001  -0.000072  -0.000022
    25  O   -0.000037   0.000018  -0.000005   0.000001   0.001030   0.000122
    26  C    0.001549   0.000292  -0.000047  -0.000332   0.144188   0.027015
    27  H    0.000018  -0.000014   0.000000   0.000002  -0.000477  -0.000149
    28  N   -0.003657  -0.001774   0.000519  -0.000223   0.250719  -0.006311
    29  C    0.003147  -0.001870   0.000134   0.000458  -0.127340  -0.029470
    30  O    0.000722  -0.000827   0.000066   0.000098   0.009654   0.004217
    31  H   -0.000096   0.000023  -0.000007   0.000003   0.000323  -0.000015
    32  H   -0.000002   0.000002   0.000000   0.000000   0.000040   0.000007
    33  O    0.000131  -0.000117   0.000350  -0.000023  -0.013162  -0.001577
    34  O    0.003875  -0.003472   0.001853  -0.000270  -0.032372  -0.051680
    35  Cl  -0.016933   0.002838   0.000960  -0.000869   0.578433   0.019398
    36  H    0.002077  -0.002724   0.000813   0.000117  -0.014426   0.011346
    37  H    0.000295  -0.000074   0.000063   0.000028  -0.003569  -0.002304
    38  H   -0.003440  -0.000141  -0.000280   0.000016   0.032209   0.024923
    39  H   -0.001672  -0.000403   0.000090   0.000037   0.011031   0.002098
    40  H   -0.060128  -0.012574   0.009105  -0.002959  -0.030064   0.000654
    41  H    0.004129   0.000929   0.003372  -0.007747  -0.228281  -0.006334
    42  O   -0.031985   0.001334   0.002585   0.001600   0.354154  -0.095960
    43  H    0.003230   0.001012  -0.003472   0.000127   0.039587  -0.008750
    44  H   -0.000260   0.001055  -0.000039  -0.000102  -0.000558   0.000935
    45  H    0.001234  -0.000883  -0.000054   0.000154   0.014142   0.004026
    46  H   -0.004204   0.001255  -0.000092  -0.000402   0.061253  -0.004143
              13         14         15         16         17         18
     1  C   -1.692937  -0.038082  -0.117422   0.622083  -0.000449   0.002287
     2  C   -0.001410   0.009383   0.081375   0.262819  -0.000247  -0.000293
     3  C    0.110748   0.023131  -0.026260  -0.113877   0.000017  -0.000087
     4  H   -0.003059  -0.000339   0.001698   0.001431  -0.000001  -0.000030
     5  H   -0.008449  -0.000071   0.000431  -0.001136   0.000000  -0.000002
     6  H    0.005594   0.001386  -0.000047  -0.009740   0.000002   0.000011
     7  C   -0.039525  -0.007210  -0.002438   0.121964  -0.000035  -0.000061
     8  H    0.035087   0.007218  -0.014873  -0.004112   0.000059   0.000011
     9  H   -0.022167  -0.000588   0.001466   0.002390  -0.000006   0.000010
    10  H    0.004094   0.000094  -0.000230   0.005310  -0.000004  -0.000003
    11  C    1.110158   0.025455   0.022713  -1.753403   0.001362  -0.002771
    12  O   -0.002000   0.002621   0.002712   0.080438   0.000292  -0.000208
    13  N    7.216408   0.347016   0.352663  -0.302125   0.000405   0.001173
    14  H    0.347016   0.362856  -0.035442  -0.023920   0.000218   0.000067
    15  H    0.352663  -0.035442   0.405574  -0.056256  -0.000242   0.000037
    16  Cu  -0.302125  -0.023920  -0.056256  33.331288   0.009772   0.039194
    17  H    0.000405   0.000218  -0.000242   0.009772   0.514270  -0.009151
    18  H    0.001173   0.000067   0.000037   0.039194  -0.009151   0.590181
    19  H    0.000244   0.000060  -0.000004  -0.001565   0.013267  -0.048453
    20  C    0.000729   0.000517  -0.000393   0.187022  -0.109648   0.402979
    21  C    0.005890  -0.001563   0.006974  -0.449473   0.703448  -0.030773
    22  H   -0.000015  -0.000034  -0.000009  -0.002825   0.013515  -0.005226
    23  C   -0.001162   0.000278  -0.000089  -0.042727  -0.173557   0.026033
    24  H    0.000116   0.000079  -0.000012  -0.010838  -0.009846  -0.003547
    25  O    0.000544   0.000498   0.000163  -0.026242  -0.010549   0.000585
    26  C   -0.015582   0.008130  -0.013363  -0.094086  -0.034874  -0.047168
    27  H   -0.000045  -0.000009   0.000037  -0.004369  -0.016155  -0.029325
    28  N   -0.029800  -0.010884   0.013630  -1.378863  -0.021785  -0.002566
    29  C   -0.098755  -0.007575   0.013692  -0.264827  -0.126368   0.008849
    30  O   -0.018968  -0.006031   0.001065   0.169793   0.000758  -0.000749
    31  H   -0.001248  -0.000059   0.000127   0.007790   0.000994   0.000282
    32  H    0.000011   0.000000   0.000038   0.003594  -0.010550   0.005795
    33  O   -0.003008  -0.000088  -0.000367  -0.047880  -0.000166   0.001797
    34  O   -0.123650  -0.007376   0.004657   0.122293  -0.000846   0.000785
    35  Cl   0.077831   0.056300  -0.002500  -1.299955   0.001732  -0.008670
    36  H    0.014475   0.000494   0.000154  -0.033081  -0.000056  -0.000181
    37  H   -0.000709   0.000003   0.000007   0.003248  -0.000236   0.000315
    38  H    0.003022  -0.000520   0.002329   0.028954   0.000244  -0.001590
    39  H    0.002670   0.000413  -0.000906   0.001158  -0.000036  -0.000044
    40  H   -0.049078  -0.007036   0.002680   0.037618  -0.000015  -0.000010
    41  H   -0.045019  -0.017884   0.005955   0.052627  -0.000002   0.001607
    42  O   -0.012845  -0.000299  -0.003048   0.020819  -0.000006  -0.000033
    43  H    0.008789   0.000476  -0.000913  -0.018758   0.000009  -0.000120
    44  H    0.001355   0.001322  -0.001220   0.037767   0.018817   0.001632
    45  H   -0.009471  -0.004221   0.003972  -0.014551  -0.005537  -0.040111
    46  H    0.009336   0.001318  -0.001192  -0.112870   0.007357  -0.002773
              19         20         21         22         23         24
     1  C   -0.000887   0.004714  -0.031502  -0.000313   0.002806  -0.000083
     2  C   -0.000126   0.000700   0.003160   0.000027   0.000073   0.000050
     3  C    0.000045  -0.000101   0.000099  -0.000001  -0.000004   0.000003
     4  H    0.000003   0.000000   0.000023   0.000000  -0.000001   0.000001
     5  H    0.000001  -0.000004   0.000015   0.000000   0.000001   0.000000
     6  H   -0.000002  -0.000001  -0.000003   0.000001  -0.000001   0.000000
     7  C   -0.000066   0.000451  -0.001137  -0.000009   0.000003   0.000007
     8  H    0.000035  -0.000150   0.000026  -0.000010  -0.000009  -0.000010
     9  H   -0.000002  -0.000006   0.000016   0.000000   0.000007   0.000003
    10  H   -0.000005   0.000036  -0.000057   0.000000  -0.000002   0.000001
    11  C    0.002090  -0.021435   0.055590   0.000432  -0.002346  -0.000072
    12  O    0.000636  -0.004497   0.006720   0.000090  -0.000135  -0.000022
    13  N    0.000244   0.000729   0.005890  -0.000015  -0.001162   0.000116
    14  H    0.000060   0.000517  -0.001563  -0.000034   0.000278   0.000079
    15  H   -0.000004  -0.000393   0.006974  -0.000009  -0.000089  -0.000012
    16  Cu  -0.001565   0.187022  -0.449473  -0.002825  -0.042727  -0.010838
    17  H    0.013267  -0.109648   0.703448   0.013515  -0.173557  -0.009846
    18  H   -0.048453   0.402979  -0.030773  -0.005226   0.026033  -0.003547
    19  H    0.537502   0.327904   0.156910   0.011062  -0.061355  -0.003034
    20  C    0.327904   6.526791  -1.754538  -0.050043  -0.026491   0.047719
    21  C    0.156910  -1.754538  11.502437   0.224576  -0.560931  -0.145362
    22  H    0.011062  -0.050043   0.224576   0.528083   0.318190  -0.045195
    23  C   -0.061355  -0.026491  -0.560931   0.318190   6.212474   0.433349
    24  H   -0.003034   0.047719  -0.145362  -0.045195   0.433349   0.546381
    25  O    0.000168   0.031800  -0.073397   0.000353  -0.004500   0.002462
    26  C   -0.030944   1.009445  -4.142171  -0.101209  -0.483428   0.073206
    27  H   -0.037375   0.448977  -0.124811   0.002147   0.022208   0.003897
    28  N   -0.012513  -0.153945   0.143803  -0.003771   0.146474   0.005991
    29  C   -0.051179  -0.030144  -0.151161  -0.034289   0.576274  -0.018744
    30  O    0.000101   0.013343  -0.031731   0.001575  -0.030369   0.000685
    31  H   -0.000516  -0.009556  -0.003675   0.000172   0.014670  -0.007497
    32  H    0.001230  -0.002079  -0.105823  -0.025896   0.405691  -0.020887
    33  O    0.006383  -0.033671   0.012234   0.000118   0.003696   0.000112
    34  O   -0.001526   0.001369  -0.014102  -0.000099   0.000793   0.000322
    35  Cl   0.002420  -0.024265   0.030537   0.000111   0.003425   0.000625
    36  H    0.000056  -0.000607  -0.002717  -0.000077  -0.000660   0.000184
    37  H   -0.002925   0.005629  -0.003133  -0.000054   0.001090   0.000060
    38  H    0.000966   0.005756  -0.001224  -0.000041  -0.001899  -0.000067
    39  H   -0.000016   0.001256   0.002144   0.000575  -0.001430   0.000066
    40  H   -0.000007  -0.000063   0.000022   0.000005  -0.000008  -0.000002
    41  H   -0.000257   0.000392  -0.000994   0.000022   0.000114  -0.000041
    42  O    0.000005   0.000130  -0.000244  -0.000002   0.000008   0.000002
    43  H    0.000025  -0.000239   0.000567   0.000000  -0.000007   0.000004
    44  H    0.007095  -0.041237   0.125221   0.007119  -0.087949  -0.007398
    45  H    0.006282   0.011006   0.068391  -0.000348  -0.043958   0.003134
    46  H    0.006086  -0.041897   0.110215   0.004623   0.007622  -0.000945
              25         26         27         28         29         30
     1  C   -0.002377  -0.090189  -0.000361  -0.274126   0.053619  -0.035123
     2  C    0.000086  -0.025353   0.000090   0.016845   0.016759   0.002566
     3  C    0.000005   0.001471  -0.000004  -0.000326  -0.001793  -0.000455
     4  H    0.000000  -0.000172   0.000001  -0.000180   0.000434   0.000017
     5  H    0.000000  -0.000057   0.000000   0.000030   0.000057  -0.000014
     6  H    0.000001   0.000203   0.000000   0.000161  -0.000174  -0.000005
     7  C   -0.000037   0.001549   0.000018  -0.003657   0.003147   0.000722
     8  H    0.000018   0.000292  -0.000014  -0.001774  -0.001870  -0.000827
     9  H   -0.000005  -0.000047   0.000000   0.000519   0.000134   0.000066
    10  H    0.000001  -0.000332   0.000002  -0.000223   0.000458   0.000098
    11  C    0.001030   0.144188  -0.000477   0.250719  -0.127340   0.009654
    12  O    0.000122   0.027015  -0.000149  -0.006311  -0.029470   0.004217
    13  N    0.000544  -0.015582  -0.000045  -0.029800  -0.098755  -0.018968
    14  H    0.000498   0.008130  -0.000009  -0.010884  -0.007575  -0.006031
    15  H    0.000163  -0.013363   0.000037   0.013630   0.013692   0.001065
    16  Cu  -0.026242  -0.094086  -0.004369  -1.378863  -0.264827   0.169793
    17  H   -0.010549  -0.034874  -0.016155  -0.021785  -0.126368   0.000758
    18  H    0.000585  -0.047168  -0.029325  -0.002566   0.008849  -0.000749
    19  H    0.000168  -0.030944  -0.037375  -0.012513  -0.051179   0.000101
    20  C    0.031800   1.009445   0.448977  -0.153945  -0.030144   0.013343
    21  C   -0.073397  -4.142171  -0.124811   0.143803  -0.151161  -0.031731
    22  H    0.000353  -0.101209   0.002147  -0.003771  -0.034289   0.001575
    23  C   -0.004500  -0.483428   0.022208   0.146474   0.576274  -0.030369
    24  H    0.002462   0.073206   0.003897   0.005991  -0.018744   0.000685
    25  O    7.828750   0.180822   0.000518  -0.017512   0.139740  -0.073070
    26  C    0.180822  17.326849  -0.004761  -2.272447  -5.225596   0.040055
    27  H    0.000518  -0.004761   0.536706   0.021603   0.022487   0.000347
    28  N   -0.017512  -2.272447   0.021603   8.682371   1.093517   0.020636
    29  C    0.139740  -5.225596   0.022487   1.093517   9.656757   0.235872
    30  O   -0.073070   0.040055   0.000347   0.020636   0.235872   7.992991
    31  H    0.228775  -0.139506  -0.000109   0.010004   0.134831  -0.011831
    32  H   -0.002231   0.078113  -0.003947  -0.014027  -0.008054  -0.000852
    33  O    0.000065  -0.094133  -0.001879   0.126006   0.037226   0.000135
    34  O   -0.002787  -0.002990   0.000059  -0.081263   0.083795  -0.006759
    35  Cl   0.001949   0.236859  -0.001097   0.212877  -0.050086  -0.019316
    36  H   -0.000030   0.009214   0.000082   0.022643  -0.023905   0.003499
    37  H   -0.000020  -0.004382   0.000171  -0.000301   0.004967  -0.000091
    38  H    0.000058   0.011450   0.000667  -0.024342  -0.005028   0.000690
    39  H   -0.000665   0.031057   0.000112   0.003845  -0.025520  -0.001852
    40  H   -0.000030   0.000772   0.000000   0.003248   0.001195   0.000674
    41  H   -0.000057   0.001108  -0.000070   0.003806  -0.011357  -0.000148
    42  O    0.000000  -0.001862   0.000005  -0.000953   0.000808   0.000052
    43  H    0.000001  -0.000102  -0.000001   0.003418  -0.000577  -0.000004
    44  H   -0.010335   0.272119  -0.007803  -0.037180  -0.002650  -0.007550
    45  H   -0.005559   0.030678   0.005480   0.242633  -0.006526   0.000658
    46  H    0.001279   0.260461  -0.005137   0.086366  -0.209756  -0.000852
              31         32         33         34         35         36
     1  C   -0.000777   0.000116   0.026775   0.113985  -0.401368   0.028831
     2  C    0.000229  -0.000019  -0.000126  -0.038504  -0.077154  -0.004244
     3  C    0.000016   0.000000  -0.000281  -0.003525   0.019654  -0.001100
     4  H    0.000005   0.000000   0.000015  -0.000137  -0.002918   0.000126
     5  H    0.000000   0.000000   0.000001  -0.000012   0.000030  -0.000044
     6  H    0.000000   0.000000  -0.000035  -0.000009   0.002449   0.000026
     7  C   -0.000096  -0.000002   0.000131   0.003875  -0.016933   0.002077
     8  H    0.000023   0.000002  -0.000117  -0.003472   0.002838  -0.002724
     9  H   -0.000007   0.000000   0.000350   0.001853   0.000960   0.000813
    10  H    0.000003   0.000000  -0.000023  -0.000270  -0.000869   0.000117
    11  C    0.000323   0.000040  -0.013162  -0.032372   0.578433  -0.014426
    12  O   -0.000015   0.000007  -0.001577  -0.051680   0.019398   0.011346
    13  N   -0.001248   0.000011  -0.003008  -0.123650   0.077831   0.014475
    14  H   -0.000059   0.000000  -0.000088  -0.007376   0.056300   0.000494
    15  H    0.000127   0.000038  -0.000367   0.004657  -0.002500   0.000154
    16  Cu   0.007790   0.003594  -0.047880   0.122293  -1.299955  -0.033081
    17  H    0.000994  -0.010550  -0.000166  -0.000846   0.001732  -0.000056
    18  H    0.000282   0.005795   0.001797   0.000785  -0.008670  -0.000181
    19  H   -0.000516   0.001230   0.006383  -0.001526   0.002420   0.000056
    20  C   -0.009556  -0.002079  -0.033671   0.001369  -0.024265  -0.000607
    21  C   -0.003675  -0.105823   0.012234  -0.014102   0.030537  -0.002717
    22  H    0.000172  -0.025896   0.000118  -0.000099   0.000111  -0.000077
    23  C    0.014670   0.405691   0.003696   0.000793   0.003425  -0.000660
    24  H   -0.007497  -0.020887   0.000112   0.000322   0.000625   0.000184
    25  O    0.228775  -0.002231   0.000065  -0.002787   0.001949  -0.000030
    26  C   -0.139506   0.078113  -0.094133  -0.002990   0.236859   0.009214
    27  H   -0.000109  -0.003947  -0.001879   0.000059  -0.001097   0.000082
    28  N    0.010004  -0.014027   0.126006  -0.081263   0.212877   0.022643
    29  C    0.134831  -0.008054   0.037226   0.083795  -0.050086  -0.023905
    30  O   -0.011831  -0.000852   0.000135  -0.006759  -0.019316   0.003499
    31  H    0.409022   0.000478   0.000148  -0.000097  -0.000265  -0.000186
    32  H    0.000478   0.525026  -0.000107  -0.000022   0.000039  -0.000065
    33  O    0.000148  -0.000107   8.062154   0.007931   0.006015   0.001586
    34  O   -0.000097  -0.000022   0.007931   7.842831  -0.006382   0.288359
    35  Cl  -0.000265   0.000039   0.006015  -0.006382  18.256525   0.000701
    36  H   -0.000186  -0.000065   0.001586   0.288359   0.000701   0.385985
    37  H    0.000018   0.000042   0.292007   0.000943  -0.000464  -0.000421
    38  H   -0.000011  -0.000016   0.262789   0.000917  -0.000707  -0.002315
    39  H    0.000110  -0.000059  -0.000985   0.303125   0.001977  -0.027593
    40  H    0.000017  -0.000001   0.000105   0.002891  -0.002751   0.000222
    41  H   -0.000252   0.000013   0.000042   0.005848   0.038722  -0.001004
    42  O   -0.000001  -0.000001   0.001961  -0.001049  -0.005104   0.000637
    43  H   -0.000001  -0.000001   0.001118  -0.000217   0.002323   0.000258
    44  H    0.003982   0.001633   0.001236  -0.001827   0.004123   0.001844
    45  H    0.000515  -0.001627  -0.005997  -0.001842   0.038801   0.002404
    46  H   -0.001736   0.000861  -0.021082   0.004970   0.051220  -0.002237
              37         38         39         40         41         42
     1  C    0.003074  -0.080691  -0.013816  -0.128327   0.512131  -0.101895
     2  C    0.000382   0.003304   0.001356   0.565992   0.071329   0.028075
     3  C   -0.000135   0.001081   0.000765  -0.075087  -0.141078   0.033954
     4  H    0.000004   0.000050  -0.000016  -0.012414  -0.031873   0.004177
     5  H   -0.000003   0.000019  -0.000043  -0.013297   0.001342   0.001455
     6  H    0.000008  -0.000101   0.000049   0.010387   0.005468  -0.015513
     7  C    0.000295  -0.003440  -0.001672  -0.060128   0.004129  -0.031985
     8  H   -0.000074  -0.000141  -0.000403  -0.012574   0.000929   0.001334
     9  H    0.000063  -0.000280   0.000090   0.009105   0.003372   0.002585
    10  H    0.000028   0.000016   0.000037  -0.002959  -0.007747   0.001600
    11  C   -0.003569   0.032209   0.011031  -0.030064  -0.228281   0.354154
    12  O   -0.002304   0.024923   0.002098   0.000654  -0.006334  -0.095960
    13  N   -0.000709   0.003022   0.002670  -0.049078  -0.045019  -0.012845
    14  H    0.000003  -0.000520   0.000413  -0.007036  -0.017884  -0.000299
    15  H    0.000007   0.002329  -0.000906   0.002680   0.005955  -0.003048
    16  Cu   0.003248   0.028954   0.001158   0.037618   0.052627   0.020819
    17  H   -0.000236   0.000244  -0.000036  -0.000015  -0.000002  -0.000006
    18  H    0.000315  -0.001590  -0.000044  -0.000010   0.001607  -0.000033
    19  H   -0.002925   0.000966  -0.000016  -0.000007  -0.000257   0.000005
    20  C    0.005629   0.005756   0.001256  -0.000063   0.000392   0.000130
    21  C   -0.003133  -0.001224   0.002144   0.000022  -0.000994  -0.000244
    22  H   -0.000054  -0.000041   0.000575   0.000005   0.000022  -0.000002
    23  C    0.001090  -0.001899  -0.001430  -0.000008   0.000114   0.000008
    24  H    0.000060  -0.000067   0.000066  -0.000002  -0.000041   0.000002
    25  O   -0.000020   0.000058  -0.000665  -0.000030  -0.000057   0.000000
    26  C   -0.004382   0.011450   0.031057   0.000772   0.001108  -0.001862
    27  H    0.000171   0.000667   0.000112   0.000000  -0.000070   0.000005
    28  N   -0.000301  -0.024342   0.003845   0.003248   0.003806  -0.000953
    29  C    0.004967  -0.005028  -0.025520   0.001195  -0.011357   0.000808
    30  O   -0.000091   0.000690  -0.001852   0.000674  -0.000148   0.000052
    31  H    0.000018  -0.000011   0.000110   0.000017  -0.000252  -0.000001
    32  H    0.000042  -0.000016  -0.000059  -0.000001   0.000013  -0.000001
    33  O    0.292007   0.262789  -0.000985   0.000105   0.000042   0.001961
    34  O    0.000943   0.000917   0.303125   0.002891   0.005848  -0.001049
    35  Cl  -0.000464  -0.000707   0.001977  -0.002751   0.038722  -0.005104
    36  H   -0.000421  -0.002315  -0.027593   0.000222  -0.001004   0.000637
    37  H    0.406510  -0.007455   0.000073   0.000018  -0.000100   0.000125
    38  H   -0.007455   0.409932   0.000661  -0.000020  -0.001145  -0.001493
    39  H    0.000073   0.000661   0.367207  -0.000001  -0.000015  -0.000071
    40  H    0.000018  -0.000020  -0.000001   0.538148   0.007158   0.000486
    41  H   -0.000100  -0.001145  -0.000015   0.007158   0.577793  -0.024258
    42  O    0.000125  -0.001493  -0.000071   0.000486  -0.024258   7.737950
    43  H    0.000671  -0.010714   0.000103  -0.000587  -0.000275   0.263044
    44  H   -0.001359   0.000310  -0.004175  -0.000227  -0.000118  -0.000022
    45  H    0.000251   0.005201   0.000003   0.000604  -0.021198   0.001074
    46  H    0.000294  -0.008691   0.000772  -0.000005   0.005519  -0.002215
              43         44         45         46
     1  C   -0.029894   0.011966  -0.030555  -0.009063
     2  C    0.004016  -0.003267   0.001975   0.000390
     3  C   -0.000860   0.000219   0.000970   0.001070
     4  H    0.000776   0.000012   0.000734  -0.000179
     5  H   -0.000339   0.000011   0.000004   0.000051
     6  H   -0.000498  -0.000023  -0.000232   0.000128
     7  C    0.003230  -0.000260   0.001234  -0.004204
     8  H    0.001012   0.001055  -0.000883   0.001255
     9  H   -0.003472  -0.000039  -0.000054  -0.000092
    10  H    0.000127  -0.000102   0.000154  -0.000402
    11  C    0.039587  -0.000558   0.014142   0.061253
    12  O   -0.008750   0.000935   0.004026  -0.004143
    13  N    0.008789   0.001355  -0.009471   0.009336
    14  H    0.000476   0.001322  -0.004221   0.001318
    15  H   -0.000913  -0.001220   0.003972  -0.001192
    16  Cu  -0.018758   0.037767  -0.014551  -0.112870
    17  H    0.000009   0.018817  -0.005537   0.007357
    18  H   -0.000120   0.001632  -0.040111  -0.002773
    19  H    0.000025   0.007095   0.006282   0.006086
    20  C   -0.000239  -0.041237   0.011006  -0.041897
    21  C    0.000567   0.125221   0.068391   0.110215
    22  H    0.000000   0.007119  -0.000348   0.004623
    23  C   -0.000007  -0.087949  -0.043958   0.007622
    24  H    0.000004  -0.007398   0.003134  -0.000945
    25  O    0.000001  -0.010335  -0.005559   0.001279
    26  C   -0.000102   0.272119   0.030678   0.260461
    27  H   -0.000001  -0.007803   0.005480  -0.005137
    28  N    0.003418  -0.037180   0.242633   0.086366
    29  C   -0.000577  -0.002650  -0.006526  -0.209756
    30  O   -0.000004  -0.007550   0.000658  -0.000852
    31  H   -0.000001   0.003982   0.000515  -0.001736
    32  H   -0.000001   0.001633  -0.001627   0.000861
    33  O    0.001118   0.001236  -0.005997  -0.021082
    34  O   -0.000217  -0.001827  -0.001842   0.004970
    35  Cl   0.002323   0.004123   0.038801   0.051220
    36  H    0.000258   0.001844   0.002404  -0.002237
    37  H    0.000671  -0.001359   0.000251   0.000294
    38  H   -0.010714   0.000310   0.005201  -0.008691
    39  H    0.000103  -0.004175   0.000003   0.000772
    40  H   -0.000587  -0.000227   0.000604  -0.000005
    41  H   -0.000275  -0.000118  -0.021198   0.005519
    42  O    0.263044  -0.000022   0.001074  -0.002215
    43  H    0.377515   0.000097   0.000436   0.002024
    44  H    0.000097   0.425605   0.004081  -0.016033
    45  H    0.000436   0.004081   0.552396  -0.062568
    46  H    0.002024  -0.016033  -0.062568   0.474688
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.082304  -0.029924   0.029784   0.002240  -0.000156   0.000700
     2  C   -0.029924   0.016775  -0.002972  -0.002203   0.000842   0.000207
     3  C    0.029784  -0.002972  -0.007610   0.000891  -0.000623  -0.000345
     4  H    0.002240  -0.002203   0.000891   0.000260  -0.000148   0.000011
     5  H   -0.000156   0.000842  -0.000623  -0.000148   0.000244   0.000018
     6  H    0.000700   0.000207  -0.000345   0.000011   0.000018  -0.000022
     7  C   -0.018536  -0.001504   0.008209   0.000015   0.000089   0.000207
     8  H    0.006367  -0.001562  -0.001105   0.000028  -0.000029  -0.000018
     9  H    0.000765  -0.000722   0.000118   0.000025  -0.000016   0.000008
    10  H   -0.000870   0.000356   0.000278   0.000007  -0.000019  -0.000013
    11  C    0.126840   0.023134  -0.029375  -0.000730  -0.000141  -0.000871
    12  O   -0.004180  -0.002520   0.001004   0.000068  -0.000001   0.000042
    13  N    0.022177   0.005922  -0.003454  -0.000085  -0.000105  -0.000105
    14  H    0.009467  -0.003701   0.000200   0.000255  -0.000062   0.000006
    15  H   -0.007435   0.001896   0.000114  -0.000071   0.000016  -0.000001
    16  Cu  -0.061615   0.006462   0.003009  -0.000546   0.000026   0.000052
    17  H    0.000042   0.000004  -0.000001   0.000000   0.000000   0.000000
    18  H   -0.000367  -0.000020   0.000009   0.000001   0.000000   0.000000
    19  H    0.000010   0.000006  -0.000001   0.000000   0.000000   0.000000
    20  C   -0.000706   0.000035   0.000007   0.000000   0.000000   0.000000
    21  C    0.002137  -0.000130  -0.000020   0.000000   0.000000  -0.000001
    22  H    0.000016  -0.000001   0.000000   0.000000   0.000000   0.000000
    23  C   -0.000080  -0.000020   0.000002   0.000001   0.000000   0.000000
    24  H    0.000002  -0.000001   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000071  -0.000007   0.000001   0.000000   0.000000   0.000000
    26  C   -0.002165  -0.000494   0.000068   0.000005   0.000000   0.000003
    27  H   -0.000001  -0.000002   0.000000   0.000000   0.000000   0.000000
    28  N    0.016912  -0.001558  -0.000149   0.000027  -0.000006  -0.000002
    29  C    0.000114  -0.000611   0.000078   0.000018  -0.000003   0.000002
    30  O   -0.001137  -0.000462   0.000093   0.000017  -0.000001   0.000002
    31  H    0.000025  -0.000014   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    33  O   -0.000058  -0.000123   0.000023   0.000004   0.000000   0.000001
    34  O   -0.010546  -0.000592   0.000546   0.000040  -0.000004   0.000013
    35  Cl   0.019376  -0.011382   0.001573   0.000600  -0.000060   0.000060
    36  H    0.000622  -0.000132   0.000038   0.000003   0.000000   0.000000
    37  H    0.000056  -0.000002   0.000000   0.000000   0.000000   0.000000
    38  H   -0.000887  -0.000020   0.000043   0.000003  -0.000001   0.000001
    39  H    0.000776  -0.000168   0.000001   0.000002  -0.000001   0.000000
    40  H   -0.002393   0.001772  -0.000157  -0.000144   0.000078   0.000008
    41  H   -0.020332   0.005243   0.000516  -0.000629   0.000207   0.000047
    42  O   -0.002744  -0.000954   0.000715   0.000032   0.000014   0.000023
    43  H    0.001441   0.000636  -0.000487  -0.000025  -0.000005  -0.000030
    44  H    0.000364   0.000069  -0.000021  -0.000002   0.000000   0.000000
    45  H    0.001384   0.000582  -0.000158  -0.000031   0.000002  -0.000004
    46  H    0.003647  -0.000482  -0.000062   0.000010  -0.000003   0.000000
               7          8          9         10         11         12
     1  C   -0.018536   0.006367   0.000765  -0.000870   0.126840  -0.004180
     2  C   -0.001504  -0.001562  -0.000722   0.000356   0.023134  -0.002520
     3  C    0.008209  -0.001105   0.000118   0.000278  -0.029375   0.001004
     4  H    0.000015   0.000028   0.000025   0.000007  -0.000730   0.000068
     5  H    0.000089  -0.000029  -0.000016  -0.000019  -0.000141  -0.000001
     6  H    0.000207  -0.000018   0.000008  -0.000013  -0.000871   0.000042
     7  C   -0.009126   0.002194   0.000241  -0.000520   0.023036  -0.000889
     8  H    0.002194  -0.000394   0.000022  -0.000009  -0.005838   0.000287
     9  H    0.000241   0.000022  -0.000083   0.000047  -0.000215  -0.000017
    10  H   -0.000520  -0.000009   0.000047  -0.000001   0.000530   0.000000
    11  C    0.023036  -0.005838  -0.000215   0.000530  -0.180781   0.009801
    12  O   -0.000889   0.000287  -0.000017   0.000000   0.009801   0.002907
    13  N    0.004528  -0.001670   0.000168   0.000056  -0.043522  -0.001448
    14  H    0.000792  -0.000008   0.000020   0.000012  -0.006233   0.000726
    15  H   -0.000723   0.000073  -0.000025   0.000026   0.004798  -0.000411
    16  Cu  -0.005363   0.000604  -0.000148   0.000078   0.066219  -0.013148
    17  H    0.000001   0.000000   0.000000   0.000000  -0.000058  -0.000010
    18  H   -0.000008   0.000005   0.000000   0.000000   0.000502   0.000159
    19  H    0.000000   0.000000   0.000000   0.000000  -0.000024  -0.000035
    20  C   -0.000021   0.000011   0.000001   0.000000   0.000985   0.000086
    21  C    0.000067  -0.000036  -0.000002   0.000001  -0.002539  -0.000400
    22  H    0.000001   0.000000   0.000000   0.000000  -0.000021   0.000003
    23  C   -0.000001   0.000004   0.000000   0.000000   0.000080   0.000079
    24  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000001
    25  O    0.000000   0.000000   0.000000   0.000000   0.000013   0.000006
    26  C   -0.000169   0.000217   0.000001  -0.000015   0.004328   0.000086
    27  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000009
    28  N    0.000573  -0.000182  -0.000030   0.000020  -0.015677  -0.001199
    29  C   -0.000001  -0.000049  -0.000003   0.000012   0.000048   0.001159
    30  O   -0.000104   0.000066  -0.000002   0.000002   0.001550   0.000113
    31  H    0.000003  -0.000002   0.000000   0.000000  -0.000042   0.000011
    32  H    0.000000   0.000000   0.000000   0.000000   0.000008  -0.000001
    33  O   -0.000004   0.000008  -0.000002   0.000001   0.000421   0.000448
    34  O   -0.001052   0.000443  -0.000013   0.000019   0.010956   0.003946
    35  Cl   0.000510   0.000266  -0.000022   0.000028  -0.007355   0.007716
    36  H   -0.000004  -0.000023   0.000008  -0.000007  -0.000329  -0.000282
    37  H    0.000001   0.000001   0.000000   0.000000  -0.000052   0.000077
    38  H   -0.000055   0.000010   0.000000   0.000001   0.000998  -0.000151
    39  H    0.000076  -0.000019   0.000003  -0.000005  -0.000518  -0.000067
    40  H   -0.000530   0.000081  -0.000073   0.000020   0.002366  -0.000110
    41  H   -0.001695   0.000218  -0.000128  -0.000035   0.017802  -0.002016
    42  O   -0.000511   0.000040   0.000041   0.000015   0.004485  -0.000269
    43  H    0.000256  -0.000078  -0.000002   0.000008  -0.002620   0.000252
    44  H    0.000022  -0.000015   0.000004  -0.000002  -0.000476  -0.000147
    45  H    0.000065  -0.000059   0.000005  -0.000001  -0.002371  -0.000906
    46  H    0.000222  -0.000021  -0.000013   0.000005  -0.003976   0.000349
              13         14         15         16         17         18
     1  C    0.022177   0.009467  -0.007435  -0.061615   0.000042  -0.000367
     2  C    0.005922  -0.003701   0.001896   0.006462   0.000004  -0.000020
     3  C   -0.003454   0.000200   0.000114   0.003009  -0.000001   0.000009
     4  H   -0.000085   0.000255  -0.000071  -0.000546   0.000000   0.000001
     5  H   -0.000105  -0.000062   0.000016   0.000026   0.000000   0.000000
     6  H   -0.000105   0.000006  -0.000001   0.000052   0.000000   0.000000
     7  C    0.004528   0.000792  -0.000723  -0.005363   0.000001  -0.000008
     8  H   -0.001670  -0.000008   0.000073   0.000604   0.000000   0.000005
     9  H    0.000168   0.000020  -0.000025  -0.000148   0.000000   0.000000
    10  H    0.000056   0.000012   0.000026   0.000078   0.000000   0.000000
    11  C   -0.043522  -0.006233   0.004798   0.066219  -0.000058   0.000502
    12  O   -0.001448   0.000726  -0.000411  -0.013148  -0.000010   0.000159
    13  N    0.086367  -0.005912   0.002072   0.020117  -0.000057   0.000038
    14  H   -0.005912  -0.000947  -0.000166  -0.006832  -0.000017   0.000047
    15  H    0.002072  -0.000166  -0.001923   0.002158  -0.000003  -0.000024
    16  Cu   0.020117  -0.006832   0.002158   0.924937  -0.000526  -0.005108
    17  H   -0.000057  -0.000017  -0.000003  -0.000526  -0.000296  -0.000020
    18  H    0.000038   0.000047  -0.000024  -0.005108  -0.000020  -0.000320
    19  H   -0.000015  -0.000008  -0.000002  -0.000163  -0.000054  -0.000001
    20  C    0.000154   0.000012  -0.000049  -0.007609  -0.000048  -0.002325
    21  C   -0.000100  -0.000137   0.000170   0.028369  -0.000041   0.001766
    22  H   -0.000009   0.000001   0.000001  -0.000031  -0.000021   0.000052
    23  C    0.000094   0.000074  -0.000018  -0.002444   0.000276   0.001077
    24  H    0.000006   0.000003  -0.000003  -0.000035   0.000006   0.000021
    25  O   -0.000049   0.000076  -0.000018  -0.002851  -0.000130   0.000060
    26  C    0.002236   0.000577  -0.001231  -0.035912   0.000137  -0.001567
    27  H    0.000005   0.000004   0.000001   0.000217   0.000038   0.000381
    28  N   -0.001119  -0.000197   0.000711   0.045947   0.000525   0.003132
    29  C   -0.001013   0.000781   0.000368  -0.012586   0.000267   0.001156
    30  O   -0.000528   0.001156  -0.000362  -0.009055   0.000098   0.000058
    31  H   -0.000082   0.000016   0.000009  -0.000637  -0.000027   0.000035
    32  H    0.000002  -0.000001  -0.000001  -0.000167  -0.000006  -0.000187
    33  O    0.000069   0.000047  -0.000018  -0.002006   0.000005  -0.000009
    34  O   -0.000780   0.001697  -0.000568  -0.044491   0.000008   0.000083
    35  Cl  -0.021051   0.007435  -0.001817  -0.122446  -0.000037   0.001484
    36  H   -0.000444  -0.000021   0.000017   0.001189  -0.000003   0.000001
    37  H   -0.000016   0.000002  -0.000005  -0.000549  -0.000003   0.000036
    38  H    0.000074   0.000012  -0.000004  -0.000292  -0.000002  -0.000028
    39  H   -0.000470  -0.000076  -0.000016   0.001701  -0.000006   0.000004
    40  H    0.000207  -0.000363   0.000101  -0.000396   0.000001  -0.000002
    41  H    0.007726  -0.001507   0.000140   0.007091   0.000017  -0.000087
    42  O    0.000307   0.000102  -0.000038  -0.002354   0.000000   0.000005
    43  H   -0.000359  -0.000041   0.000056   0.000910  -0.000001   0.000009
    44  H   -0.000293  -0.000102   0.000026   0.000662  -0.000057  -0.000126
    45  H   -0.000337  -0.000607   0.000229   0.015841  -0.000134  -0.000194
    46  H   -0.000661   0.000100  -0.000035   0.000421   0.000000   0.000744
              19         20         21         22         23         24
     1  C    0.000010  -0.000706   0.002137   0.000016  -0.000080   0.000002
     2  C    0.000006   0.000035  -0.000130  -0.000001  -0.000020  -0.000001
     3  C   -0.000001   0.000007  -0.000020   0.000000   0.000002   0.000000
     4  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     7  C    0.000000  -0.000021   0.000067   0.000001  -0.000001   0.000000
     8  H    0.000000   0.000011  -0.000036   0.000000   0.000004   0.000000
     9  H    0.000000   0.000001  -0.000002   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    11  C   -0.000024   0.000985  -0.002539  -0.000021   0.000080   0.000001
    12  O   -0.000035   0.000086  -0.000400   0.000003   0.000079   0.000001
    13  N   -0.000015   0.000154  -0.000100  -0.000009   0.000094   0.000006
    14  H   -0.000008   0.000012  -0.000137   0.000001   0.000074   0.000003
    15  H   -0.000002  -0.000049   0.000170   0.000001  -0.000018  -0.000003
    16  Cu  -0.000163  -0.007609   0.028369  -0.000031  -0.002444  -0.000035
    17  H   -0.000054  -0.000048  -0.000041  -0.000021   0.000276   0.000006
    18  H   -0.000001  -0.002325   0.001766   0.000052   0.001077   0.000021
    19  H   -0.000149   0.000232   0.000089   0.000001   0.000007  -0.000007
    20  C    0.000232  -0.008406   0.015910   0.000138   0.001374  -0.000053
    21  C    0.000089   0.015910  -0.007982  -0.000781  -0.010367  -0.000292
    22  H    0.000001   0.000138  -0.000781  -0.000017   0.000246   0.000024
    23  C    0.000007   0.001374  -0.010367   0.000246   0.003749   0.000241
    24  H   -0.000007  -0.000053  -0.000292   0.000024   0.000241  -0.000031
    25  O   -0.000031  -0.000009  -0.000782   0.000017   0.000697   0.000019
    26  C   -0.000257  -0.010841   0.009972   0.000544   0.004437   0.000015
    27  H   -0.000023  -0.000175  -0.001798   0.000024   0.000516   0.000001
    28  N    0.000274   0.008214  -0.025385  -0.000114   0.000347   0.000026
    29  C    0.000162   0.001504  -0.003342   0.000013   0.000381   0.000076
    30  O    0.000010  -0.000098   0.000046   0.000003  -0.000191  -0.000027
    31  H   -0.000007   0.000046  -0.000293   0.000001   0.000152   0.000012
    32  H   -0.000009  -0.000730   0.002171   0.000002  -0.000314  -0.000064
    33  O    0.000036  -0.000085   0.000139   0.000002   0.000005   0.000000
    34  O   -0.000019  -0.000421   0.000492   0.000039   0.000389   0.000009
    35  Cl  -0.000084   0.000285  -0.003640   0.000023   0.000946   0.000024
    36  H   -0.000003  -0.000037  -0.000025   0.000001   0.000036  -0.000001
    37  H   -0.000024  -0.000012  -0.000036   0.000001   0.000027   0.000001
    38  H   -0.000013  -0.000091   0.000042   0.000004   0.000022   0.000000
    39  H   -0.000002  -0.000010  -0.000086  -0.000004   0.000036   0.000001
    40  H    0.000001   0.000000   0.000000   0.000000  -0.000003   0.000000
    41  H    0.000015  -0.000020   0.000102  -0.000001  -0.000048  -0.000001
    42  O   -0.000002  -0.000006   0.000012   0.000000   0.000001   0.000000
    43  H   -0.000001   0.000008  -0.000018   0.000000   0.000002   0.000000
    44  H   -0.000032   0.000171   0.001259  -0.000037  -0.000450   0.000005
    45  H   -0.000061   0.001345   0.001301  -0.000036  -0.001078  -0.000033
    46  H    0.000036   0.001792  -0.004382  -0.000044   0.000083   0.000030
              25         26         27         28         29         30
     1  C   -0.000071  -0.002165  -0.000001   0.016912   0.000114  -0.001137
     2  C   -0.000007  -0.000494  -0.000002  -0.001558  -0.000611  -0.000462
     3  C    0.000001   0.000068   0.000000  -0.000149   0.000078   0.000093
     4  H    0.000000   0.000005   0.000000   0.000027   0.000018   0.000017
     5  H    0.000000   0.000000   0.000000  -0.000006  -0.000003  -0.000001
     6  H    0.000000   0.000003   0.000000  -0.000002   0.000002   0.000002
     7  C    0.000000  -0.000169   0.000000   0.000573  -0.000001  -0.000104
     8  H    0.000000   0.000217   0.000000  -0.000182  -0.000049   0.000066
     9  H    0.000000   0.000001   0.000000  -0.000030  -0.000003  -0.000002
    10  H    0.000000  -0.000015   0.000000   0.000020   0.000012   0.000002
    11  C    0.000013   0.004328   0.000001  -0.015677   0.000048   0.001550
    12  O    0.000006   0.000086   0.000009  -0.001199   0.001159   0.000113
    13  N   -0.000049   0.002236   0.000005  -0.001119  -0.001013  -0.000528
    14  H    0.000076   0.000577   0.000004  -0.000197   0.000781   0.001156
    15  H   -0.000018  -0.001231   0.000001   0.000711   0.000368  -0.000362
    16  Cu  -0.002851  -0.035912   0.000217   0.045947  -0.012586  -0.009055
    17  H   -0.000130   0.000137   0.000038   0.000525   0.000267   0.000098
    18  H    0.000060  -0.001567   0.000381   0.003132   0.001156   0.000058
    19  H   -0.000031  -0.000257  -0.000023   0.000274   0.000162   0.000010
    20  C   -0.000009  -0.010841  -0.000175   0.008214   0.001504  -0.000098
    21  C   -0.000782   0.009972  -0.001798  -0.025385  -0.003342   0.000046
    22  H    0.000017   0.000544   0.000024  -0.000114   0.000013   0.000003
    23  C    0.000697   0.004437   0.000516   0.000347   0.000381  -0.000191
    24  H    0.000019   0.000015   0.000001   0.000026   0.000076  -0.000027
    25  O    0.000813  -0.002548   0.000037   0.000530   0.003865  -0.000186
    26  C   -0.002548  -0.006898   0.000670   0.024667   0.002767  -0.001653
    27  H    0.000037   0.000670   0.000485  -0.000014   0.000128  -0.000018
    28  N    0.000530   0.024667  -0.000014   0.059801  -0.012150  -0.003584
    29  C    0.003865   0.002767   0.000128  -0.012150   0.000976   0.004643
    30  O   -0.000186  -0.001653  -0.000018  -0.003584   0.004643   0.003399
    31  H    0.000178   0.000047   0.000012  -0.000043   0.000117   0.000218
    32  H   -0.000013  -0.001206  -0.000068   0.000151   0.000234   0.000010
    33  O    0.000002   0.000040  -0.000008  -0.000122   0.000100   0.000006
    34  O    0.000360  -0.000680   0.000021  -0.001963   0.004315   0.002442
    35  Cl   0.000548   0.008613   0.000056  -0.012443   0.007785   0.007581
    36  H    0.000010  -0.000197   0.000001  -0.000002   0.000191  -0.000015
    37  H    0.000000   0.000095   0.000006   0.000245   0.000017   0.000003
    38  H    0.000004  -0.000291   0.000011   0.000446   0.000131   0.000012
    39  H   -0.000015  -0.000248   0.000002   0.000080   0.000092  -0.000089
    40  H   -0.000002  -0.000022   0.000000  -0.000066  -0.000074  -0.000081
    41  H   -0.000026  -0.000467  -0.000006  -0.000084  -0.000554  -0.000734
    42  O    0.000000  -0.000029   0.000000   0.000218   0.000057   0.000002
    43  H    0.000000   0.000032   0.000000  -0.000162   0.000011   0.000010
    44  H   -0.000298   0.000736  -0.000028   0.000453  -0.001009   0.000198
    45  H   -0.000295   0.000079  -0.000161  -0.002261  -0.002767  -0.000611
    46  H   -0.000015   0.004959  -0.000066  -0.005675  -0.000630   0.000310
              31         32         33         34         35         36
     1  C    0.000025  -0.000007  -0.000058  -0.010546   0.019376   0.000622
     2  C   -0.000014   0.000000  -0.000123  -0.000592  -0.011382  -0.000132
     3  C    0.000000   0.000000   0.000023   0.000546   0.001573   0.000038
     4  H    0.000000   0.000000   0.000004   0.000040   0.000600   0.000003
     5  H    0.000000   0.000000   0.000000  -0.000004  -0.000060   0.000000
     6  H    0.000000   0.000000   0.000001   0.000013   0.000060   0.000000
     7  C    0.000003   0.000000  -0.000004  -0.001052   0.000510  -0.000004
     8  H   -0.000002   0.000000   0.000008   0.000443   0.000266  -0.000023
     9  H    0.000000   0.000000  -0.000002  -0.000013  -0.000022   0.000008
    10  H    0.000000   0.000000   0.000001   0.000019   0.000028  -0.000007
    11  C   -0.000042   0.000008   0.000421   0.010956  -0.007355  -0.000329
    12  O    0.000011  -0.000001   0.000448   0.003946   0.007716  -0.000282
    13  N   -0.000082   0.000002   0.000069  -0.000780  -0.021051  -0.000444
    14  H    0.000016  -0.000001   0.000047   0.001697   0.007435  -0.000021
    15  H    0.000009  -0.000001  -0.000018  -0.000568  -0.001817   0.000017
    16  Cu  -0.000637  -0.000167  -0.002006  -0.044491  -0.122446   0.001189
    17  H   -0.000027  -0.000006   0.000005   0.000008  -0.000037  -0.000003
    18  H    0.000035  -0.000187  -0.000009   0.000083   0.001484   0.000001
    19  H   -0.000007  -0.000009   0.000036  -0.000019  -0.000084  -0.000003
    20  C    0.000046  -0.000730  -0.000085  -0.000421   0.000285  -0.000037
    21  C   -0.000293   0.002171   0.000139   0.000492  -0.003640  -0.000025
    22  H    0.000001   0.000002   0.000002   0.000039   0.000023   0.000001
    23  C    0.000152  -0.000314   0.000005   0.000389   0.000946   0.000036
    24  H    0.000012  -0.000064   0.000000   0.000009   0.000024  -0.000001
    25  O    0.000178  -0.000013   0.000002   0.000360   0.000548   0.000010
    26  C    0.000047  -0.001206   0.000040  -0.000680   0.008613  -0.000197
    27  H    0.000012  -0.000068  -0.000008   0.000021   0.000056   0.000001
    28  N   -0.000043   0.000151  -0.000122  -0.001963  -0.012443  -0.000002
    29  C    0.000117   0.000234   0.000100   0.004315   0.007785   0.000191
    30  O    0.000218   0.000010   0.000006   0.002442   0.007581  -0.000015
    31  H   -0.000018  -0.000004   0.000003   0.000148   0.000209   0.000002
    32  H   -0.000004   0.000178   0.000002  -0.000012  -0.000003  -0.000001
    33  O    0.000003   0.000002  -0.000440   0.000131   0.000882   0.000003
    34  O    0.000148  -0.000012   0.000131   0.044412   0.007363  -0.000420
    35  Cl   0.000209  -0.000003   0.000882   0.007363   0.187579   0.000164
    36  H    0.000002  -0.000001   0.000003  -0.000420   0.000164  -0.000159
    37  H    0.000000   0.000000   0.000093   0.000022   0.000090   0.000003
    38  H    0.000002  -0.000003  -0.000047   0.000020   0.000092  -0.000019
    39  H   -0.000013  -0.000001   0.000013  -0.001017   0.000140   0.000126
    40  H   -0.000001   0.000000  -0.000006  -0.000224  -0.000786   0.000010
    41  H   -0.000006   0.000001  -0.000132  -0.001602  -0.011198   0.000003
    42  O    0.000000   0.000000   0.000074   0.000080   0.000829   0.000003
    43  H    0.000000   0.000000  -0.000001   0.000086  -0.000134  -0.000006
    44  H   -0.000056   0.000032   0.000006  -0.000408  -0.000572   0.000016
    45  H   -0.000108   0.000100  -0.000147  -0.000877  -0.009068  -0.000001
    46  H   -0.000018   0.000071   0.000573   0.001082   0.001807   0.000018
              37         38         39         40         41         42
     1  C    0.000056  -0.000887   0.000776  -0.002393  -0.020332  -0.002744
     2  C   -0.000002  -0.000020  -0.000168   0.001772   0.005243  -0.000954
     3  C    0.000000   0.000043   0.000001  -0.000157   0.000516   0.000715
     4  H    0.000000   0.000003   0.000002  -0.000144  -0.000629   0.000032
     5  H    0.000000  -0.000001  -0.000001   0.000078   0.000207   0.000014
     6  H    0.000000   0.000001   0.000000   0.000008   0.000047   0.000023
     7  C    0.000001  -0.000055   0.000076  -0.000530  -0.001695  -0.000511
     8  H    0.000001   0.000010  -0.000019   0.000081   0.000218   0.000040
     9  H    0.000000   0.000000   0.000003  -0.000073  -0.000128   0.000041
    10  H    0.000000   0.000001  -0.000005   0.000020  -0.000035   0.000015
    11  C   -0.000052   0.000998  -0.000518   0.002366   0.017802   0.004485
    12  O    0.000077  -0.000151  -0.000067  -0.000110  -0.002016  -0.000269
    13  N   -0.000016   0.000074  -0.000470   0.000207   0.007726   0.000307
    14  H    0.000002   0.000012  -0.000076  -0.000363  -0.001507   0.000102
    15  H   -0.000005  -0.000004  -0.000016   0.000101   0.000140  -0.000038
    16  Cu  -0.000549  -0.000292   0.001701  -0.000396   0.007091  -0.002354
    17  H   -0.000003  -0.000002  -0.000006   0.000001   0.000017   0.000000
    18  H    0.000036  -0.000028   0.000004  -0.000002  -0.000087   0.000005
    19  H   -0.000024  -0.000013  -0.000002   0.000001   0.000015  -0.000002
    20  C   -0.000012  -0.000091  -0.000010   0.000000  -0.000020  -0.000006
    21  C   -0.000036   0.000042  -0.000086   0.000000   0.000102   0.000012
    22  H    0.000001   0.000004  -0.000004   0.000000  -0.000001   0.000000
    23  C    0.000027   0.000022   0.000036  -0.000003  -0.000048   0.000001
    24  H    0.000001   0.000000   0.000001   0.000000  -0.000001   0.000000
    25  O    0.000000   0.000004  -0.000015  -0.000002  -0.000026   0.000000
    26  C    0.000095  -0.000291  -0.000248  -0.000022  -0.000467  -0.000029
    27  H    0.000006   0.000011   0.000002   0.000000  -0.000006   0.000000
    28  N    0.000245   0.000446   0.000080  -0.000066  -0.000084   0.000218
    29  C    0.000017   0.000131   0.000092  -0.000074  -0.000554   0.000057
    30  O    0.000003   0.000012  -0.000089  -0.000081  -0.000734   0.000002
    31  H    0.000000   0.000002  -0.000013  -0.000001  -0.000006   0.000000
    32  H    0.000000  -0.000003  -0.000001   0.000000   0.000001   0.000000
    33  O    0.000093  -0.000047   0.000013  -0.000006  -0.000132   0.000074
    34  O    0.000022   0.000020  -0.001017  -0.000224  -0.001602   0.000080
    35  Cl   0.000090   0.000092   0.000140  -0.000786  -0.011198   0.000829
    36  H    0.000003  -0.000019   0.000126   0.000010   0.000003   0.000003
    37  H    0.000010  -0.000049   0.000002   0.000000  -0.000003   0.000007
    38  H   -0.000049   0.000080  -0.000017  -0.000005  -0.000048  -0.000032
    39  H    0.000002  -0.000017   0.000657   0.000012   0.000030   0.000008
    40  H    0.000000  -0.000005   0.000012   0.000242   0.000221  -0.000019
    41  H   -0.000003  -0.000048   0.000030   0.000221   0.001747  -0.000757
    42  O    0.000007  -0.000032   0.000008  -0.000019  -0.000757   0.000714
    43  H   -0.000004   0.000031  -0.000004   0.000024   0.000361  -0.000067
    44  H   -0.000020  -0.000007   0.000085   0.000014   0.000110  -0.000009
    45  H   -0.000085   0.000077   0.000000   0.000057   0.001007  -0.000051
    46  H    0.000054  -0.000009  -0.000003  -0.000018  -0.000105   0.000104
              43         44         45         46
     1  C    0.001441   0.000364   0.001384   0.003647
     2  C    0.000636   0.000069   0.000582  -0.000482
     3  C   -0.000487  -0.000021  -0.000158  -0.000062
     4  H   -0.000025  -0.000002  -0.000031   0.000010
     5  H   -0.000005   0.000000   0.000002  -0.000003
     6  H   -0.000030   0.000000  -0.000004   0.000000
     7  C    0.000256   0.000022   0.000065   0.000222
     8  H   -0.000078  -0.000015  -0.000059  -0.000021
     9  H   -0.000002   0.000004   0.000005  -0.000013
    10  H    0.000008  -0.000002  -0.000001   0.000005
    11  C   -0.002620  -0.000476  -0.002371  -0.003976
    12  O    0.000252  -0.000147  -0.000906   0.000349
    13  N   -0.000359  -0.000293  -0.000337  -0.000661
    14  H   -0.000041  -0.000102  -0.000607   0.000100
    15  H    0.000056   0.000026   0.000229  -0.000035
    16  Cu   0.000910   0.000662   0.015841   0.000421
    17  H   -0.000001  -0.000057  -0.000134   0.000000
    18  H    0.000009  -0.000126  -0.000194   0.000744
    19  H   -0.000001  -0.000032  -0.000061   0.000036
    20  C    0.000008   0.000171   0.001345   0.001792
    21  C   -0.000018   0.001259   0.001301  -0.004382
    22  H    0.000000  -0.000037  -0.000036  -0.000044
    23  C    0.000002  -0.000450  -0.001078   0.000083
    24  H    0.000000   0.000005  -0.000033   0.000030
    25  O    0.000000  -0.000298  -0.000295  -0.000015
    26  C    0.000032   0.000736   0.000079   0.004959
    27  H    0.000000  -0.000028  -0.000161  -0.000066
    28  N   -0.000162   0.000453  -0.002261  -0.005675
    29  C    0.000011  -0.001009  -0.002767  -0.000630
    30  O    0.000010   0.000198  -0.000611   0.000310
    31  H    0.000000  -0.000056  -0.000108  -0.000018
    32  H    0.000000   0.000032   0.000100   0.000071
    33  O   -0.000001   0.000006  -0.000147   0.000573
    34  O    0.000086  -0.000408  -0.000877   0.001082
    35  Cl  -0.000134  -0.000572  -0.009068   0.001807
    36  H   -0.000006   0.000016  -0.000001   0.000018
    37  H   -0.000004  -0.000020  -0.000085   0.000054
    38  H    0.000031  -0.000007   0.000077  -0.000009
    39  H   -0.000004   0.000085   0.000000  -0.000003
    40  H    0.000024   0.000014   0.000057  -0.000018
    41  H    0.000361   0.000110   0.001007  -0.000105
    42  O   -0.000067  -0.000009  -0.000051   0.000104
    43  H   -0.000032  -0.000006  -0.000025  -0.000068
    44  H   -0.000006  -0.000059   0.000041   0.000027
    45  H   -0.000025   0.000041  -0.001861  -0.000820
    46  H   -0.000068   0.000027  -0.000820  -0.003122
 Mulliken charges and spin densities:
               1          2
     1  C   -0.956545  -0.001251
     2  C    0.442744   0.001659
     3  C   -0.760395   0.000780
     4  H    0.152445  -0.000052
     5  H    0.168506   0.000153
     6  H    0.172352  -0.000003
     7  C   -0.617442   0.000292
     8  H    0.127657  -0.000172
     9  H    0.179546  -0.000039
    10  H    0.196670   0.000024
    11  C    0.259688  -0.004862
    12  O   -0.331000   0.001129
    13  N    0.172670   0.068642
    14  H    0.319896  -0.003317
    15  H    0.353074  -0.001981
    16  Cu  -0.081895   0.788701
    17  H    0.243827  -0.000131
    18  H    0.150313   0.000472
    19  H    0.172184  -0.000150
    20  C   -0.723656   0.000557
    21  C    0.471506   0.001429
    22  H    0.156672   0.000038
    23  C   -0.652262   0.000367
    24  H    0.155147  -0.000023
    25  O   -0.190389  -0.000108
    26  C   -0.920302  -0.001557
    27  H    0.172284   0.000257
    28  N    0.237607   0.079110
    29  C    0.428127  -0.003224
    30  O   -0.253670   0.003114
    31  H    0.364904  -0.000124
    32  H    0.173537   0.000164
    33  O   -0.627453  -0.000072
    34  O   -0.408787   0.013470
    35  Cl  -0.728071   0.061964
    36  H    0.341539   0.000335
    37  H    0.307438  -0.000010
    38  H    0.356385   0.000048
    39  H    0.346565   0.000992
    40  H    0.212686  -0.000260
    41  H    0.240083   0.000384
    42  O   -0.155580   0.000047
    43  H    0.366704  -0.000043
    44  H    0.301778   0.000068
    45  H    0.254000  -0.003035
    46  H    0.408911  -0.003783
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.716461  -0.000867
     2  C    0.655430   0.001399
     3  C   -0.267091   0.000878
     7  C   -0.113569   0.000105
    11  C    0.259688  -0.004862
    12  O   -0.331000   0.001129
    13  N    0.845640   0.063344
    16  Cu  -0.081895   0.788701
    20  C   -0.228875   0.001137
    21  C    0.715333   0.001299
    23  C   -0.166906   0.000545
    25  O    0.174514  -0.000232
    26  C   -0.618524  -0.001489
    28  N    0.900518   0.072292
    29  C    0.428127  -0.003224
    30  O   -0.253670   0.003114
    33  O    0.036369  -0.000034
    34  O    0.279318   0.014797
    35  Cl  -0.728071   0.061964
    42  O    0.211124   0.000004
 APT charges:
               1
     1  C    0.211119
     2  C    0.194834
     3  C    0.046943
     4  H   -0.024613
     5  H   -0.021743
     6  H    0.010854
     7  C    0.022686
     8  H   -0.026568
     9  H   -0.008365
    10  H   -0.007319
    11  C    1.576795
    12  O   -1.226937
    13  N   -0.693794
    14  H    0.252481
    15  H    0.235163
    16  Cu   1.889030
    17  H   -0.060644
    18  H   -0.021386
    19  H   -0.016470
    20  C    0.044549
    21  C    0.161545
    22  H   -0.023195
    23  C    0.044122
    24  H    0.017045
    25  O   -0.970856
    26  C    0.260914
    27  H   -0.015597
    28  N   -0.771347
    29  C    1.577485
    30  O   -1.197504
    31  H    0.413391
    32  H   -0.026340
    33  O   -0.819098
    34  O   -0.797505
    35  Cl  -0.947098
    36  H    0.398563
    37  H    0.347523
    38  H    0.466385
    39  H    0.385706
    40  H   -0.059331
    41  H    0.042075
    42  O   -0.947598
    43  H    0.415828
    44  H    0.028985
    45  H    0.254683
    46  H    0.384601
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.253195
     2  C    0.135503
     3  C    0.011441
     7  C   -0.019565
    11  C    1.576795
    12  O   -1.226937
    13  N   -0.206150
    16  Cu   1.889030
    20  C   -0.008904
    21  C    0.100901
    23  C    0.011632
    25  O   -0.557464
    26  C    0.289900
    28  N   -0.132064
    29  C    1.577485
    30  O   -1.197504
    33  O   -0.005189
    34  O   -0.013236
    35  Cl  -0.947098
    42  O   -0.531771
 Electronic spatial extent (au):  <R**2>=           8334.6643
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.7440    Y=             -1.4427    Z=            -12.5917  Tot=             12.7936
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -84.8808   YY=           -105.0149   ZZ=           -137.0889
   XY=             -4.3484   XZ=              5.1149   YZ=             -1.3863
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.1140   YY=              3.9800   ZZ=            -28.0940
   XY=             -4.3484   XZ=              5.1149   YZ=             -1.3863
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -13.2956  YYY=             -3.2458  ZZZ=           -104.7487  XYY=             -5.3530
  XXY=            -21.9625  XXZ=            -10.7440  XZZ=              5.3537  YZZ=              2.2258
  YYZ=            -43.9006  XYZ=              2.1667
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7471.7946 YYYY=          -1180.9425 ZZZZ=          -1219.6217 XXXY=            -17.7672
 XXXZ=             97.1602 YYYX=           -287.7714 YYYZ=           -103.1211 ZZZX=             17.0257
 ZZZY=             11.0855 XXYY=          -1336.9457 XXZZ=          -1507.7671 YYZZ=           -399.8019
 XXYZ=             -1.6619 YYXZ=            -21.8538 ZZXY=             -4.2145
 N-N= 2.604241591138D+03 E-N=-1.244440964446D+04  KE= 3.053153085780D+03
  Exact polarizability: 265.173   3.888 227.413  -8.497   1.024 220.059
 Approx polarizability: 220.338   1.734 202.892  -6.736  -1.394 198.543
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00206      -2.31858      -0.82733      -0.77340
     2  C(13)              0.00192       2.16199       0.77145       0.72116
     3  C(13)              0.00047       0.53384       0.19049       0.17807
     4  H(1)               0.00000       0.01764       0.00629       0.00588
     5  H(1)               0.00004       0.17138       0.06115       0.05717
     6  H(1)               0.00000      -0.01039      -0.00371      -0.00347
     7  C(13)             -0.00007      -0.08422      -0.03005      -0.02809
     8  H(1)              -0.00001      -0.03191      -0.01139      -0.01065
     9  H(1)               0.00000      -0.00904      -0.00323      -0.00302
    10  H(1)               0.00000       0.01875       0.00669       0.00625
    11  C(13)              0.00022       0.24900       0.08885       0.08306
    12  O(17)              0.00169      -1.02276      -0.36495      -0.34116
    13  N(14)              0.06710      21.68189       7.73664       7.23230
    14  H(1)              -0.00135      -6.04605      -2.15738      -2.01674
    15  H(1)              -0.00098      -4.38149      -1.56342      -1.46151
    16  Cu(63)            -0.17844    -211.64887     -75.52158     -70.59846
    17  H(1)              -0.00002      -0.10321      -0.03683      -0.03443
    18  H(1)               0.00004       0.19919       0.07107       0.06644
    19  H(1)               0.00000      -0.01761      -0.00628      -0.00587
    20  C(13)              0.00058       0.65753       0.23462       0.21933
    21  C(13)              0.00218       2.44754       0.87334       0.81641
    22  H(1)               0.00000       0.00256       0.00091       0.00085
    23  C(13)              0.00023       0.25855       0.09226       0.08624
    24  H(1)               0.00000      -0.00518      -0.00185      -0.00173
    25  O(17)             -0.00035       0.21249       0.07582       0.07088
    26  C(13)             -0.00211      -2.36832      -0.84507      -0.78999
    27  H(1)               0.00004       0.18011       0.06427       0.06008
    28  N(14)              0.06870      22.19598       7.92008       7.40378
    29  C(13)              0.00021       0.23673       0.08447       0.07896
    30  O(17)              0.00292      -1.77147      -0.63211      -0.59090
    31  H(1)               0.00002       0.06871       0.02452       0.02292
    32  H(1)               0.00010       0.45192       0.16126       0.15074
    33  O(17)             -0.00041       0.24975       0.08912       0.08331
    34  O(17)              0.05932     -35.96142     -12.83193     -11.99544
    35  Cl(35)             0.05212      22.85278       8.15444       7.62287
    36  H(1)               0.00002       0.07575       0.02703       0.02527
    37  H(1)              -0.00001      -0.02882      -0.01029      -0.00961
    38  H(1)               0.00001       0.03196       0.01140       0.01066
    39  H(1)               0.00035       1.55911       0.55633       0.52006
    40  H(1)               0.00010       0.45224       0.16137       0.15085
    41  H(1)               0.00004       0.18281       0.06523       0.06098
    42  O(17)             -0.00033       0.20090       0.07168       0.06701
    43  H(1)               0.00001       0.03695       0.01318       0.01232
    44  H(1)               0.00005       0.24122       0.08607       0.08046
    45  H(1)              -0.00151      -6.74999      -2.40856      -2.25155
    46  H(1)              -0.00118      -5.28628      -1.88627      -1.76331
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010600     -0.004751     -0.005849
     2   Atom        0.005316     -0.002800     -0.002516
     3   Atom        0.002351     -0.001232     -0.001120
     4   Atom        0.001560     -0.000921     -0.000639
     5   Atom        0.001181     -0.000588     -0.000593
     6   Atom        0.001426     -0.000611     -0.000815
     7   Atom        0.001802     -0.001393     -0.000409
     8   Atom        0.001367     -0.001799      0.000433
     9   Atom        0.001384     -0.001010     -0.000374
    10   Atom        0.001031     -0.000776     -0.000255
    11   Atom        0.005217      0.000321     -0.005538
    12   Atom        0.004300      0.007665     -0.011965
    13   Atom        0.100793     -0.028444     -0.072349
    14   Atom        0.001760      0.006288     -0.008048
    15   Atom        0.002817     -0.006166      0.003349
    16   Atom        1.980278     -1.988823      0.008545
    17   Atom        0.002895     -0.001646     -0.001248
    18   Atom        0.001487     -0.000080     -0.001407
    19   Atom        0.001159      0.000055     -0.001214
    20   Atom        0.002237     -0.000690     -0.001547
    21   Atom        0.006836     -0.003370     -0.003466
    22   Atom        0.001230     -0.000843     -0.000386
    23   Atom        0.002045     -0.001216     -0.000829
    24   Atom        0.001438     -0.000744     -0.000694
    25   Atom        0.002645     -0.000496     -0.002149
    26   Atom        0.010611     -0.004912     -0.005699
    27   Atom        0.001097     -0.000322     -0.000775
    28   Atom        0.098468     -0.015836     -0.082632
    29   Atom        0.006150      0.000184     -0.006334
    30   Atom        0.008763      0.007295     -0.016058
    31   Atom        0.001006      0.000468     -0.001473
    32   Atom        0.001140     -0.000605     -0.000535
    33   Atom       -0.002300      0.004318     -0.002018
    34   Atom       -0.047091     -0.053717      0.100808
    35   Atom       -0.214335     -0.223886      0.438221
    36   Atom       -0.006419     -0.004963      0.011382
    37   Atom       -0.001360      0.002348     -0.000988
    38   Atom       -0.003232      0.005919     -0.002687
    39   Atom       -0.007777     -0.002206      0.009983
    40   Atom        0.002843     -0.000877     -0.001966
    41   Atom        0.006221     -0.004054     -0.002167
    42   Atom        0.001878     -0.000318     -0.001560
    43   Atom        0.000707      0.000738     -0.001444
    44   Atom        0.004592     -0.004257     -0.000335
    45   Atom        0.004427     -0.008881      0.004454
    46   Atom       -0.000299      0.011928     -0.011629
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.001748     -0.000415      0.000136
     2   Atom        0.000025      0.002152     -0.000123
     3   Atom       -0.000393     -0.000456      0.000118
     4   Atom        0.000052     -0.000563      0.000004
     5   Atom        0.000139      0.000097      0.000043
     6   Atom       -0.000498      0.000007      0.000009
     7   Atom        0.000059      0.001615      0.000022
     8   Atom        0.000485      0.002585      0.000290
     9   Atom       -0.000558      0.001358     -0.000354
    10   Atom        0.000220      0.000938      0.000111
    11   Atom       -0.005903      0.000596     -0.001931
    12   Atom       -0.019300      0.003539     -0.004157
    13   Atom        0.095550      0.033459      0.017580
    14   Atom        0.013583     -0.001965     -0.007876
    15   Atom        0.010499      0.008349      0.009321
    16   Atom        2.987669      0.041229      0.502410
    17   Atom       -0.000008      0.000959     -0.000167
    18   Atom        0.002392      0.000923      0.000869
    19   Atom        0.001907     -0.000576     -0.000475
    20   Atom        0.001997     -0.000089      0.000037
    21   Atom        0.001163      0.001078      0.000162
    22   Atom        0.000358     -0.000922     -0.000167
    23   Atom        0.000124     -0.001046     -0.000019
    24   Atom       -0.000370     -0.000638      0.000158
    25   Atom       -0.001830     -0.001535      0.000167
    26   Atom       -0.001221     -0.003702      0.000496
    27   Atom        0.000937      0.000153      0.000097
    28   Atom        0.114307      0.018766      0.011507
    29   Atom       -0.005350     -0.002147     -0.000035
    30   Atom       -0.024516     -0.002129      0.002345
    31   Atom       -0.002180     -0.000334      0.000316
    32   Atom        0.000182     -0.000219      0.000010
    33   Atom        0.001566     -0.000182     -0.001682
    34   Atom        0.003455     -0.027500     -0.011317
    35   Atom       -0.008089     -0.097378      0.050563
    36   Atom       -0.002751      0.003048     -0.006078
    37   Atom        0.000704     -0.000231     -0.001456
    38   Atom       -0.000726      0.000233     -0.002568
    39   Atom       -0.001298     -0.002863      0.006700
    40   Atom        0.001822      0.000503      0.000229
    41   Atom       -0.000368     -0.003827      0.000648
    42   Atom       -0.002279     -0.000516     -0.000284
    43   Atom       -0.002155      0.000205     -0.000188
    44   Atom        0.001190     -0.005531     -0.000123
    45   Atom        0.010855      0.011444      0.006509
    46   Atom        0.011088     -0.000026     -0.006127
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0059    -0.788    -0.281    -0.263  0.0147 -0.0981  0.9951
     1 C(13)  Bbb    -0.0049    -0.663    -0.236    -0.221  0.1138  0.9889  0.0958
              Bcc     0.0108     1.450     0.517     0.484  0.9934 -0.1118 -0.0257
 
              Baa    -0.0031    -0.418    -0.149    -0.140 -0.2311  0.3663  0.9013
     2 C(13)  Bbb    -0.0028    -0.369    -0.132    -0.123  0.0917  0.9305 -0.3547
              Bcc     0.0059     0.787     0.281     0.263  0.9686 -0.0007  0.2486
 
              Baa    -0.0013    -0.176    -0.063    -0.059  0.0380  0.8876 -0.4591
     3 C(13)  Bbb    -0.0011    -0.154    -0.055    -0.051  0.1649  0.4475  0.8789
              Bcc     0.0025     0.329     0.118     0.110  0.9856 -0.1091 -0.1294
 
              Baa    -0.0009    -0.493    -0.176    -0.164 -0.0437  0.9939 -0.1010
     4 H(1)   Bbb    -0.0008    -0.412    -0.147    -0.138  0.2309  0.1084  0.9669
              Bcc     0.0017     0.905     0.323     0.302  0.9720  0.0189 -0.2342
 
              Baa    -0.0006    -0.338    -0.121    -0.113 -0.0167  0.7097 -0.7043
     5 H(1)   Bbb    -0.0006    -0.301    -0.107    -0.100 -0.0952  0.7001  0.7077
              Bcc     0.0012     0.639     0.228     0.213  0.9953  0.0789  0.0559
 
              Baa    -0.0008    -0.436    -0.155    -0.145 -0.0286 -0.1151  0.9929
     6 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129  0.2235  0.9675  0.1186
              Bcc     0.0015     0.822     0.293     0.274  0.9743 -0.2253  0.0019
 
              Baa    -0.0014    -0.187    -0.067    -0.062 -0.0426  0.9980  0.0476
     7 C(13)  Bbb    -0.0013    -0.169    -0.060    -0.056 -0.4646 -0.0620  0.8833
              Bcc     0.0027     0.356     0.127     0.119  0.8845  0.0155  0.4663
 
              Baa    -0.0019    -1.015    -0.362    -0.338 -0.3598  0.8874  0.2883
     8 H(1)   Bbb    -0.0017    -0.898    -0.320    -0.299 -0.5351 -0.4493  0.7154
              Bcc     0.0036     1.913     0.682     0.638  0.7644  0.1031  0.6365
 
              Baa    -0.0012    -0.626    -0.224    -0.209 -0.1373  0.7981  0.5867
     9 H(1)   Bbb    -0.0011    -0.577    -0.206    -0.193 -0.4918 -0.5691  0.6590
              Bcc     0.0023     1.204     0.429     0.401  0.8598 -0.1981  0.4706
 
              Baa    -0.0008    -0.428    -0.153    -0.143 -0.1354  0.9903  0.0320
    10 H(1)   Bbb    -0.0007    -0.400    -0.143    -0.133 -0.4555 -0.0909  0.8856
              Bcc     0.0016     0.828     0.295     0.276  0.8799  0.1053  0.4634
 
              Baa    -0.0063    -0.846    -0.302    -0.282  0.1616  0.4062  0.8994
    11 C(13)  Bbb    -0.0030    -0.406    -0.145    -0.135  0.5475  0.7213 -0.4242
              Bcc     0.0093     1.252     0.447     0.417  0.8211 -0.5609  0.1058
 
              Baa    -0.0134     0.973     0.347     0.325  0.6838  0.6781  0.2693
    12 O(17)  Bbb    -0.0127     0.918     0.328     0.306 -0.2928 -0.0831  0.9526
              Bcc     0.0261    -1.891    -0.675    -0.631 -0.6683  0.7302 -0.1418
 
              Baa    -0.0792    -3.055    -1.090    -1.019 -0.4894  0.8399  0.2347
    13 N(14)  Bbb    -0.0785    -3.028    -1.081    -1.010 -0.0276 -0.2839  0.9585
              Bcc     0.1577     6.083     2.171     2.029  0.8716  0.4626  0.1621
 
              Baa    -0.0133    -7.118    -2.540    -2.374 -0.4267  0.5753  0.6978
    14 H(1)   Bbb    -0.0064    -3.411    -1.217    -1.138  0.6763 -0.3092  0.6685
              Bcc     0.0197    10.528     3.757     3.512  0.6004  0.7572 -0.2571
 
              Baa    -0.0140    -7.469    -2.665    -2.491 -0.4093  0.8712 -0.2711
    15 H(1)   Bbb    -0.0052    -2.765    -0.987    -0.922 -0.6660 -0.0822  0.7415
              Bcc     0.0192    10.235     3.652     3.414  0.6237  0.4840  0.6138
 
              Baa    -3.6402  -515.391  -183.904  -171.916 -0.4656  0.8774 -0.1156
    16 Cu(63) Bbb     0.0368     5.209     1.859     1.738 -0.1220  0.0657  0.9904
              Bcc     3.6034   510.182   182.046   170.179  0.8766  0.4752  0.0765
 
              Baa    -0.0017    -0.928    -0.331    -0.310 -0.0997  0.8665  0.4891
    17 H(1)   Bbb    -0.0014    -0.729    -0.260    -0.243 -0.1911 -0.4991  0.8452
              Bcc     0.0031     1.657     0.591     0.553  0.9765 -0.0092  0.2154
 
              Baa    -0.0019    -1.032    -0.368    -0.344 -0.3509  0.7288 -0.5880
    18 H(1)   Bbb    -0.0016    -0.858    -0.306    -0.286 -0.5177  0.3723  0.7704
              Bcc     0.0035     1.889     0.674     0.630  0.7803  0.5747  0.2466
 
              Baa    -0.0014    -0.748    -0.267    -0.249 -0.4084  0.7184  0.5631
    19 H(1)   Bbb    -0.0013    -0.711    -0.254    -0.237  0.4665 -0.3660  0.8053
              Bcc     0.0027     1.459     0.520     0.487  0.7846  0.5915 -0.1856
 
              Baa    -0.0017    -0.232    -0.083    -0.077 -0.4242  0.8264 -0.3702
    20 C(13)  Bbb    -0.0015    -0.204    -0.073    -0.068 -0.1566  0.3357  0.9289
              Bcc     0.0032     0.436     0.156     0.145  0.8919  0.4520 -0.0130
 
              Baa    -0.0036    -0.482    -0.172    -0.161 -0.0496 -0.4021  0.9143
    21 C(13)  Bbb    -0.0035    -0.467    -0.167    -0.156 -0.1434  0.9088  0.3919
              Bcc     0.0071     0.950     0.339     0.317  0.9884  0.1117  0.1027
 
              Baa    -0.0009    -0.483    -0.172    -0.161 -0.1220  0.9874  0.1005
    22 H(1)   Bbb    -0.0008    -0.429    -0.153    -0.143  0.4184 -0.0406  0.9073
              Bcc     0.0017     0.912     0.325     0.304  0.9000  0.1528 -0.4082
 
              Baa    -0.0012    -0.165    -0.059    -0.055 -0.1327  0.9435 -0.3036
    23 C(13)  Bbb    -0.0012    -0.156    -0.056    -0.052  0.2811  0.3295  0.9013
              Bcc     0.0024     0.321     0.114     0.107  0.9505  0.0343 -0.3089
 
              Baa    -0.0009    -0.481    -0.172    -0.160  0.1552 -0.4939  0.8556
    24 H(1)   Bbb    -0.0008    -0.415    -0.148    -0.139  0.2703  0.8543  0.4441
              Bcc     0.0017     0.896     0.320     0.299  0.9502 -0.1623 -0.2660
 
              Baa    -0.0027     0.194     0.069     0.065  0.3379  0.2134  0.9166
    25 O(17)  Bbb    -0.0012     0.085     0.030     0.028  0.3018  0.8979 -0.3203
              Bcc     0.0038    -0.278    -0.099    -0.093  0.8915 -0.3849 -0.2390
 
              Baa    -0.0065    -0.877    -0.313    -0.292  0.1988 -0.1468  0.9690
    26 C(13)  Bbb    -0.0050    -0.668    -0.239    -0.223  0.1075  0.9860  0.1274
              Bcc     0.0115     1.545     0.551     0.515  0.9741 -0.0788 -0.2118
 
              Baa    -0.0008    -0.431    -0.154    -0.144  0.2666 -0.6566  0.7056
    27 H(1)   Bbb    -0.0008    -0.411    -0.146    -0.137 -0.3638  0.6094  0.7045
              Bcc     0.0016     0.841     0.300     0.281  0.8925  0.4445  0.0765
 
              Baa    -0.0865    -3.336    -1.190    -1.113 -0.5282  0.8482  0.0393
    28 N(14)  Bbb    -0.0845    -3.260    -1.163    -1.088 -0.0528 -0.0790  0.9955
              Bcc     0.1710     6.596     2.354     2.200  0.8475  0.5237  0.0865
 
              Baa    -0.0069    -0.921    -0.329    -0.307  0.2321  0.1811  0.9557
    29 C(13)  Bbb    -0.0026    -0.355    -0.127    -0.118  0.4513  0.8503 -0.2707
              Bcc     0.0095     1.276     0.455     0.425  0.8617 -0.4941 -0.1157
 
              Baa    -0.0166     1.202     0.429     0.401  0.5819  0.6453 -0.4950
    30 O(17)  Bbb    -0.0161     1.169     0.417     0.390  0.3858  0.3168  0.8665
              Bcc     0.0328    -2.371    -0.846    -0.791  0.7159 -0.6952 -0.0646
 
              Baa    -0.0015    -0.813    -0.290    -0.271 -0.0785 -0.2394  0.9677
    31 H(1)   Bbb    -0.0015    -0.777    -0.277    -0.259  0.6625  0.7129  0.2301
              Bcc     0.0030     1.590     0.567     0.530  0.7450 -0.6592 -0.1026
 
              Baa    -0.0006    -0.340    -0.121    -0.113 -0.1412  0.9088 -0.3926
    32 H(1)   Bbb    -0.0005    -0.293    -0.104    -0.098  0.0744  0.4052  0.9112
              Bcc     0.0012     0.633     0.226     0.211  0.9872  0.0994 -0.1248
 
              Baa    -0.0028     0.199     0.071     0.066  0.8318 -0.2959 -0.4697
    33 O(17)  Bbb    -0.0023     0.167     0.060     0.056  0.5148  0.0945  0.8521
              Bcc     0.0051    -0.367    -0.131    -0.122  0.2077  0.9505 -0.2309
 
              Baa    -0.0552     3.994     1.425     1.332 -0.4094  0.9123 -0.0060
    34 O(17)  Bbb    -0.0514     3.721     1.328     1.241  0.8950  0.4029  0.1916
              Bcc     0.1066    -7.715    -2.753    -2.573 -0.1772 -0.0731  0.9815
 
              Baa    -0.2290   -11.983    -4.276    -3.997  0.8641  0.4955  0.0886
    35 Cl(35) Bbb    -0.2273   -11.899    -4.246    -3.969 -0.4822  0.8654 -0.1363
              Bcc     0.4563    23.881     8.522     7.966 -0.1442  0.0751  0.9867
 
              Baa    -0.0087    -4.627    -1.651    -1.543  0.7108  0.6959  0.1029
    36 H(1)   Bbb    -0.0054    -2.890    -1.031    -0.964  0.6797 -0.6416 -0.3555
              Bcc     0.0141     7.517     2.682     2.507  0.1813 -0.3226  0.9290
 
              Baa    -0.0015    -0.826    -0.295    -0.276 -0.4309  0.3830  0.8171
    37 H(1)   Bbb    -0.0015    -0.785    -0.280    -0.262  0.8869  0.0126  0.4618
              Bcc     0.0030     1.611     0.575     0.537  0.1666  0.9237 -0.3451
 
              Baa    -0.0034    -1.816    -0.648    -0.606 -0.2648  0.2369  0.9348
    38 H(1)   Bbb    -0.0033    -1.751    -0.625    -0.584  0.9612  0.1419  0.2364
              Bcc     0.0067     3.567     1.273     1.190 -0.0766  0.9611 -0.2653
 
              Baa    -0.0082    -4.398    -1.569    -1.467  0.9891  0.0680  0.1304
    39 H(1)   Bbb    -0.0052    -2.758    -0.984    -0.920 -0.0093  0.9139 -0.4059
              Bcc     0.0134     7.156     2.553     2.387 -0.1467  0.4002  0.9046
 
              Baa    -0.0020    -1.078    -0.385    -0.360 -0.0701 -0.0869  0.9937
    40 H(1)   Bbb    -0.0016    -0.864    -0.308    -0.288 -0.3826  0.9224  0.0537
              Bcc     0.0036     1.943     0.693     0.648  0.9213  0.3764  0.0979
 
              Baa    -0.0044    -2.339    -0.835    -0.780 -0.1577  0.8408 -0.5179
    41 H(1)   Bbb    -0.0033    -1.787    -0.638    -0.596  0.3305  0.5392  0.7746
              Bcc     0.0077     4.126     1.472     1.376  0.9305 -0.0490 -0.3629
 
              Baa    -0.0022     0.158     0.056     0.053  0.4347  0.6289  0.6446
    42 O(17)  Bbb    -0.0011     0.083     0.029     0.028 -0.3019 -0.5726  0.7622
              Bcc     0.0033    -0.241    -0.086    -0.080  0.8485 -0.5260 -0.0590
 
              Baa    -0.0015    -0.783    -0.279    -0.261 -0.2955 -0.2093  0.9321
    43 H(1)   Bbb    -0.0014    -0.762    -0.272    -0.254  0.6466  0.6744  0.3564
              Bcc     0.0029     1.545     0.551     0.515 -0.7032  0.7081 -0.0640
 
              Baa    -0.0047    -2.518    -0.898    -0.840 -0.3646  0.8223 -0.4369
    44 H(1)   Bbb    -0.0036    -1.896    -0.677    -0.633  0.4065  0.5627  0.7198
              Bcc     0.0083     4.414     1.575     1.472  0.8378  0.0849 -0.5394
 
              Baa    -0.0150    -7.982    -2.848    -2.662 -0.4854  0.8743 -0.0070
    45 H(1)   Bbb    -0.0060    -3.216    -1.148    -1.073 -0.5473 -0.2976  0.7823
              Bcc     0.0210    11.198     3.996     3.735  0.6818  0.3835  0.6229
 
              Baa    -0.0139    -7.395    -2.639    -2.467 -0.2685  0.3304  0.9048
    46 H(1)   Bbb    -0.0055    -2.950    -1.053    -0.984  0.8330 -0.3921  0.3903
              Bcc     0.0194    10.345     3.691     3.451  0.4837  0.8585 -0.1700
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Jun 12 06:12:18 2021, MaxMem=  4294967296 cpu:        42.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-6.86156612D-01-5.67605270D-01-4.95397336D+00
 Polarizability= 2.65172790D+02 3.88822666D+00 2.27413375D+02
                -8.49663167D+00 1.02351425D+00 2.20059110D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -8.6258   -0.0047   -0.0027   -0.0013    2.9528    9.8934
 Low frequencies ---   24.8025   27.4827   33.1970
 Diagonal vibrational polarizability:
      388.6698953     566.2001484     282.4424309
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     24.3880                27.1387                33.1107
 Red. masses --      5.5716                 3.8733                 5.0012
 Frc consts  --      0.0020                 0.0017                 0.0032
 IR Inten    --      0.5802                 0.3979                 2.7067
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02   0.00     0.01   0.03   0.00     0.02  -0.05  -0.01
     2   6     0.05  -0.09  -0.05    -0.03  -0.02   0.13     0.01  -0.06   0.01
     3   6     0.00  -0.10  -0.13     0.02   0.01   0.19     0.02  -0.16   0.09
     4   1    -0.04  -0.07  -0.12     0.10   0.10   0.20     0.07  -0.24   0.07
     5   1     0.04  -0.15  -0.15    -0.01  -0.03   0.29     0.03  -0.16   0.08
     6   1    -0.03  -0.11  -0.17     0.00   0.00   0.12    -0.02  -0.15   0.17
     7   6     0.12  -0.14  -0.06    -0.14  -0.13   0.11    -0.05   0.04   0.03
     8   1     0.16  -0.12   0.00    -0.17  -0.16   0.08    -0.06   0.11  -0.03
     9   1     0.08  -0.15  -0.10    -0.16  -0.15   0.04    -0.10   0.05   0.11
    10   1     0.16  -0.19  -0.09    -0.16  -0.17   0.21    -0.05   0.04   0.03
    11   6    -0.03  -0.02  -0.02    -0.01   0.01  -0.09    -0.04  -0.02   0.05
    12   8    -0.02   0.01   0.02     0.00   0.01  -0.08    -0.09   0.03  -0.02
    13   7     0.04   0.00   0.07     0.00   0.02  -0.03     0.04   0.01  -0.10
    14   1     0.05   0.03   0.11     0.00   0.01  -0.05     0.07  -0.05  -0.17
    15   1     0.08  -0.05   0.09    -0.02   0.04  -0.04     0.04   0.09  -0.13
    16  29     0.01   0.05   0.06     0.01   0.01  -0.03     0.02   0.04  -0.06
    17   1     0.03  -0.13  -0.08    -0.02  -0.10   0.07    -0.03   0.00   0.09
    18   1     0.12  -0.10   0.03     0.01  -0.10   0.19     0.03   0.04  -0.10
    19   1     0.09  -0.05   0.03     0.07   0.01   0.22     0.13  -0.08  -0.10
    20   6     0.09  -0.10   0.00     0.03  -0.05   0.19     0.07  -0.04  -0.05
    21   6     0.03  -0.09  -0.05     0.01  -0.03   0.09     0.03  -0.05   0.04
    22   1    -0.03  -0.05  -0.07     0.08   0.08   0.13     0.13  -0.21   0.07
    23   6    -0.02  -0.09  -0.09     0.04   0.02   0.11     0.07  -0.15   0.12
    24   1    -0.06  -0.08  -0.13     0.03   0.03   0.04     0.06  -0.17   0.19
    25   8    -0.10  -0.05  -0.18    -0.01   0.00  -0.12    -0.02  -0.06   0.15
    26   6    -0.01  -0.02  -0.03     0.02   0.01   0.02     0.04  -0.03   0.01
    27   1     0.11  -0.14  -0.01     0.03  -0.09   0.25     0.06  -0.05  -0.02
    28   7     0.04   0.00   0.03     0.01   0.00   0.01     0.03   0.02  -0.04
    29   6    -0.06  -0.01  -0.07     0.00   0.01  -0.05    -0.01  -0.02   0.04
    30   8    -0.06   0.02   0.00     0.00   0.01  -0.05    -0.04   0.02  -0.03
    31   1    -0.13  -0.04  -0.19    -0.02   0.00  -0.15    -0.06  -0.05   0.16
    32   1     0.00  -0.13  -0.11     0.04  -0.02   0.16     0.06  -0.15   0.14
    33   8    -0.01   0.03   0.20     0.02   0.00   0.00    -0.04   0.00   0.01
    34   8    -0.03   0.08   0.03     0.04   0.02  -0.02     0.02   0.14  -0.05
    35  17     0.00   0.15   0.05    -0.01   0.01  -0.03    -0.02   0.10  -0.08
    36   1    -0.03   0.11   0.06     0.05   0.03  -0.02    -0.01   0.15  -0.02
    37   1    -0.02   0.15   0.28     0.04   0.02   0.02    -0.08   0.07   0.06
    38   1    -0.01   0.04   0.15     0.02   0.01  -0.03    -0.05   0.02   0.03
    39   1    -0.04   0.10  -0.01     0.02   0.02  -0.02     0.05   0.18  -0.10
    40   1     0.08  -0.08  -0.01    -0.01  -0.02   0.20     0.06  -0.07  -0.07
    41   1    -0.05   0.00  -0.01     0.10   0.08   0.01     0.06  -0.12   0.00
    42   8    -0.07  -0.05  -0.10    -0.02   0.01  -0.16    -0.05  -0.06   0.19
    43   1    -0.09  -0.04  -0.11    -0.03   0.00  -0.20    -0.10  -0.04   0.22
    44   1    -0.03   0.02  -0.02     0.06   0.06   0.02     0.07  -0.06   0.00
    45   1     0.07  -0.03   0.03    -0.01  -0.02   0.01     0.01   0.05  -0.04
    46   1     0.05   0.02   0.07     0.02   0.01   0.02     0.05   0.00  -0.08
                      4                      5                      6
                      A                      A                      A
 Frequencies --     35.2025                44.9632                55.3611
 Red. masses --      4.5664                 7.9648                 3.1034
 Frc consts  --      0.0033                 0.0095                 0.0056
 IR Inten    --      4.1210                 7.9595                 4.0047
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.03   0.03    -0.01  -0.01   0.02    -0.01   0.01   0.02
     2   6     0.02  -0.01  -0.04    -0.02   0.05   0.00     0.00   0.01   0.01
     3   6    -0.01  -0.04  -0.07     0.00   0.07   0.01    -0.01   0.04  -0.04
     4   1    -0.05  -0.09  -0.08    -0.02   0.03   0.00    -0.04   0.08  -0.03
     5   1     0.01  -0.02  -0.13    -0.02   0.13  -0.02    -0.01   0.04  -0.04
     6   1     0.00  -0.04  -0.02     0.04   0.08   0.05     0.00   0.04  -0.07
     7   6     0.08   0.06  -0.03    -0.01   0.10   0.01     0.04  -0.03   0.00
     8   1     0.10   0.08  -0.01    -0.02   0.08  -0.01     0.04  -0.05   0.03
     9   1     0.08   0.07   0.01     0.03   0.11   0.04     0.06  -0.03  -0.03
    10   1     0.09   0.07  -0.08    -0.03   0.15  -0.01     0.04  -0.02  -0.01
    11   6     0.00  -0.02   0.08     0.02  -0.02   0.00     0.01   0.00   0.02
    12   8    -0.02  -0.01   0.05    -0.03  -0.07  -0.21     0.02  -0.01   0.04
    13   7     0.01  -0.02   0.04    -0.03  -0.04   0.01    -0.01  -0.01   0.05
    14   1     0.02  -0.01   0.05    -0.04  -0.03   0.02    -0.01   0.02   0.10
    15   1     0.02  -0.03   0.05    -0.06  -0.06   0.02    -0.03  -0.06   0.07
    16  29     0.00   0.01   0.02     0.00  -0.07  -0.03    -0.01   0.00  -0.01
    17   1    -0.04  -0.10   0.04     0.01  -0.01  -0.01    -0.15   0.14   0.16
    18   1    -0.01  -0.10   0.18    -0.06  -0.04   0.08    -0.14   0.18  -0.24
    19   1     0.05   0.02   0.21    -0.05   0.04   0.09     0.07  -0.05  -0.23
    20   6     0.01  -0.05   0.18    -0.05   0.01   0.07    -0.04   0.07  -0.12
    21   6    -0.01  -0.03   0.07     0.00   0.02   0.01    -0.03   0.03   0.06
    22   1     0.06   0.10   0.11     0.01   0.12   0.03     0.19  -0.26   0.13
    23   6     0.02   0.03   0.08     0.02   0.10   0.01     0.10  -0.10   0.24
    24   1     0.01   0.04   0.01     0.06   0.11  -0.03     0.18  -0.13   0.42
    25   8    -0.05   0.01  -0.18     0.07   0.01  -0.16    -0.03   0.00  -0.11
    26   6     0.00   0.02   0.00     0.02  -0.01  -0.02     0.01   0.01  -0.02
    27   1     0.01  -0.09   0.24    -0.06   0.03   0.10    -0.07   0.09  -0.05
    28   7    -0.01   0.02  -0.02     0.00  -0.05  -0.03    -0.02   0.02  -0.06
    29   6    -0.02   0.02  -0.07     0.06  -0.02  -0.02    -0.01   0.01  -0.04
    30   8    -0.02   0.02  -0.02     0.10  -0.05   0.09    -0.01   0.02  -0.01
    31   1    -0.06   0.01  -0.21     0.10   0.00  -0.14    -0.05   0.00  -0.11
    32   1     0.02  -0.01   0.14     0.01   0.11   0.03     0.05   0.00   0.31
    33   8     0.01  -0.07  -0.31    -0.08  -0.01   0.22    -0.06   0.05   0.05
    34   8    -0.03  -0.01   0.00     0.05  -0.23   0.02    -0.05  -0.07  -0.03
    35  17     0.01   0.06   0.02    -0.09   0.21  -0.08     0.08  -0.02   0.01
    36   1    -0.04  -0.02   0.00     0.02  -0.28   0.00    -0.03  -0.08  -0.06
    37   1     0.00  -0.26  -0.47    -0.07   0.19   0.38    -0.10   0.11   0.09
    38   1     0.00  -0.06  -0.20    -0.06  -0.05   0.08    -0.05   0.02   0.05
    39   1    -0.02  -0.01   0.01     0.01  -0.29   0.09    -0.05  -0.09   0.00
    40   1     0.02  -0.01  -0.08    -0.06   0.04  -0.03    -0.02   0.01   0.04
    41   1    -0.05  -0.06   0.02    -0.01  -0.01   0.01    -0.03   0.02   0.02
    42   8     0.00  -0.02   0.14     0.10   0.02   0.22     0.01   0.01  -0.02
    43   1     0.00  -0.02   0.16     0.10   0.01   0.17     0.02   0.00  -0.02
    44   1     0.04   0.06   0.00     0.03  -0.01  -0.02     0.06   0.02  -0.03
    45   1    -0.01   0.04  -0.02    -0.02  -0.07  -0.02    -0.03   0.05  -0.06
    46   1    -0.02   0.00  -0.05    -0.02  -0.04   0.00    -0.02   0.01  -0.08
                      7                      8                      9
                      A                      A                      A
 Frequencies --     66.3397                78.4737                83.9474
 Red. masses --      4.3389                 3.5346                 5.5479
 Frc consts  --      0.0113                 0.0128                 0.0230
 IR Inten    --      8.1442                 7.4456                 7.3603
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01   0.04     0.02  -0.02  -0.02    -0.09   0.07  -0.01
     2   6    -0.01   0.00   0.01     0.02   0.00  -0.05    -0.06   0.02  -0.05
     3   6    -0.04   0.06  -0.07     0.03  -0.16   0.09    -0.09  -0.13  -0.01
     4   1    -0.09   0.13  -0.06     0.07  -0.39   0.05    -0.10  -0.27  -0.04
     5   1    -0.02   0.03  -0.08     0.02  -0.08   0.01    -0.06  -0.11  -0.10
     6   1    -0.03   0.05  -0.15     0.02  -0.14   0.33    -0.14  -0.12   0.13
     7   6     0.06  -0.07   0.00    -0.06   0.22   0.00    -0.08   0.14  -0.03
     8   1     0.07  -0.12   0.05    -0.04   0.39  -0.08    -0.02   0.31  -0.05
     9   1     0.10  -0.07  -0.06    -0.19   0.23   0.16    -0.22   0.15   0.06
    10   1     0.06  -0.06  -0.02    -0.02   0.19  -0.05    -0.01   0.07  -0.08
    11   6    -0.03   0.01   0.03     0.04  -0.02   0.00    -0.14   0.07  -0.06
    12   8    -0.03   0.00   0.02     0.08  -0.02   0.14    -0.17   0.08  -0.12
    13   7    -0.03   0.00   0.07     0.02  -0.03  -0.01    -0.06   0.08   0.06
    14   1     0.01   0.05   0.15     0.01  -0.02   0.00    -0.06   0.12   0.10
    15   1    -0.05  -0.08   0.10     0.03  -0.04   0.00    -0.05   0.02   0.08
    16  29    -0.01   0.02  -0.06    -0.01   0.01  -0.01     0.01   0.02   0.04
    17   1     0.03  -0.16  -0.05    -0.02  -0.03  -0.01     0.07   0.00   0.00
    18   1     0.05  -0.17   0.24    -0.01  -0.04   0.05     0.06   0.00  -0.03
    19   1     0.05   0.04   0.27     0.00   0.01   0.06     0.07  -0.02  -0.03
    20   6     0.04  -0.08   0.19    -0.01  -0.02   0.04     0.06  -0.01  -0.02
    21   6     0.01  -0.05   0.01    -0.02  -0.01   0.00     0.07  -0.01   0.00
    22   1     0.01   0.21   0.04    -0.02   0.04   0.01     0.07  -0.03  -0.01
    23   6    -0.02   0.05  -0.05    -0.02   0.01  -0.01     0.08  -0.01   0.01
    24   1    -0.10   0.08  -0.22    -0.05   0.01  -0.05     0.10  -0.01   0.03
    25   8     0.03   0.00   0.18    -0.04   0.00   0.00     0.10  -0.01  -0.06
    26   6     0.01  -0.01  -0.03    -0.02   0.00  -0.01     0.07  -0.02   0.00
    27   1     0.05  -0.14   0.23    -0.01  -0.03   0.05     0.06   0.00  -0.02
    28   7    -0.01   0.03  -0.10    -0.02   0.02  -0.04     0.07  -0.04   0.02
    29   6     0.00  -0.01   0.02    -0.03   0.01   0.02     0.09  -0.03   0.00
    30   8    -0.02   0.00  -0.07    -0.02   0.02   0.06     0.11  -0.04   0.04
    31   1     0.03   0.00   0.21    -0.04   0.00   0.02     0.12  -0.02  -0.05
    32   1     0.01  -0.09  -0.01    -0.02  -0.02   0.00     0.07   0.02   0.00
    33   8    -0.10   0.06   0.05     0.00   0.07   0.03    -0.04  -0.11  -0.01
    34   8    -0.09  -0.09  -0.04     0.01  -0.14  -0.06    -0.01  -0.02   0.16
    35  17     0.15   0.00  -0.03     0.03   0.04   0.02     0.10  -0.05  -0.01
    36   1    -0.10  -0.15  -0.10     0.11  -0.14  -0.16    -0.11  -0.11   0.16
    37   1    -0.18   0.18   0.13    -0.04   0.06   0.01    -0.03  -0.01   0.07
    38   1    -0.09   0.02   0.05     0.01   0.03   0.06    -0.05  -0.07  -0.04
    39   1    -0.05  -0.14   0.03     0.01  -0.19   0.00     0.00  -0.06   0.22
    40   1    -0.04   0.01   0.07     0.08  -0.01  -0.21     0.02   0.01  -0.14
    41   1    -0.06   0.02   0.04     0.01  -0.03  -0.02    -0.13   0.10  -0.01
    42   8    -0.02   0.01   0.03     0.00  -0.03  -0.15    -0.17   0.04  -0.06
    43   1    -0.02   0.01   0.02     0.02  -0.03  -0.12    -0.21   0.04  -0.11
    44   1     0.06  -0.05  -0.04     0.00  -0.02  -0.02     0.07  -0.02   0.00
    45   1    -0.04   0.07  -0.10    -0.04   0.04  -0.04     0.08  -0.04   0.01
    46   1     0.01   0.01  -0.14    -0.01   0.02  -0.06     0.06  -0.04   0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --     92.6885                99.9151               112.6394
 Red. masses --      7.7554                 6.0056                 5.1032
 Frc consts  --      0.0393                 0.0353                 0.0381
 IR Inten    --      2.4071                 3.2953                 8.4575
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00  -0.02    -0.05   0.00   0.01    -0.02   0.00  -0.01
     2   6     0.02  -0.01   0.00    -0.04  -0.03   0.02    -0.04   0.04   0.00
     3   6     0.02   0.02  -0.01    -0.06   0.01  -0.05    -0.02   0.12  -0.01
     4   1     0.04   0.08   0.00    -0.06   0.15  -0.02    -0.01   0.19   0.00
     5   1     0.02  -0.01   0.03    -0.04  -0.08   0.01    -0.04   0.11   0.04
     6   1     0.02   0.01  -0.07    -0.11  -0.01  -0.19     0.00   0.11  -0.08
     7   6     0.02  -0.06  -0.01    -0.01  -0.14   0.00    -0.04   0.01  -0.01
     8   1     0.00  -0.11   0.00    -0.03  -0.22   0.03    -0.08  -0.07  -0.01
     9   1     0.05  -0.07  -0.04     0.05  -0.15  -0.08     0.04   0.02  -0.03
    10   1    -0.01  -0.05   0.02    -0.03  -0.13   0.03    -0.08   0.07   0.02
    11   6     0.00   0.01  -0.01    -0.07   0.04   0.12     0.00   0.00   0.05
    12   8    -0.03   0.01  -0.10    -0.04   0.11   0.30     0.06   0.01   0.24
    13   7     0.03   0.04  -0.07    -0.03   0.05  -0.05    -0.02   0.00  -0.06
    14   1     0.06   0.01  -0.11     0.01   0.02  -0.09    -0.05  -0.05  -0.13
    15   1     0.03   0.09  -0.09    -0.05   0.09  -0.07    -0.02   0.08  -0.09
    16  29     0.01   0.08  -0.01    -0.02   0.06  -0.06     0.02  -0.05   0.02
    17   1     0.04  -0.07  -0.04     0.04   0.02  -0.01     0.07  -0.03  -0.02
    18   1     0.15  -0.03   0.02     0.00   0.00  -0.02     0.07  -0.02  -0.02
    19   1     0.13  -0.02   0.02    -0.02   0.00  -0.02     0.11  -0.01  -0.01
    20   6     0.12  -0.05   0.01     0.00   0.01  -0.02     0.08  -0.02  -0.01
    21   6     0.03  -0.05  -0.02     0.03   0.01  -0.01     0.06  -0.02  -0.02
    22   1    -0.05  -0.06  -0.06     0.02   0.01  -0.01     0.05  -0.01  -0.02
    23   6    -0.03  -0.08  -0.07     0.04   0.02  -0.01     0.06  -0.02  -0.02
    24   1    -0.10  -0.08  -0.10     0.06   0.02   0.00     0.05  -0.02  -0.03
    25   8    -0.12  -0.01  -0.13     0.06  -0.01  -0.05     0.07  -0.01  -0.01
    26   6    -0.01   0.02   0.01     0.03  -0.02   0.00     0.06  -0.01  -0.01
    27   1     0.14  -0.12   0.00    -0.01   0.04  -0.04     0.08  -0.04   0.01
    28   7     0.01   0.10  -0.02     0.03  -0.03   0.00     0.04  -0.02  -0.01
    29   6    -0.06   0.04   0.10     0.06  -0.02   0.01     0.07  -0.01  -0.01
    30   8    -0.02   0.08   0.36     0.07  -0.03   0.07     0.07  -0.02  -0.01
    31   1    -0.15   0.00  -0.05     0.08  -0.01  -0.03     0.08  -0.01  -0.01
    32   1     0.00  -0.14  -0.11     0.03   0.06  -0.01     0.06  -0.03  -0.03
    33   8    -0.19   0.12  -0.05     0.23  -0.04   0.03    -0.33  -0.02  -0.05
    34   8     0.20  -0.10   0.00     0.07  -0.17  -0.01     0.04   0.07   0.03
    35  17    -0.02  -0.17   0.00    -0.07   0.02  -0.06    -0.06   0.05  -0.02
    36   1     0.31  -0.08  -0.08     0.24  -0.19  -0.20     0.10   0.12   0.03
    37   1    -0.28   0.20   0.00     0.26  -0.15  -0.05    -0.55  -0.11  -0.17
    38   1    -0.16   0.02  -0.05     0.19   0.06   0.12    -0.30  -0.18   0.16
    39   1     0.07  -0.18   0.07     0.04  -0.28   0.15     0.04   0.10  -0.01
    40   1     0.02  -0.01   0.04    -0.04  -0.02   0.10    -0.09   0.05   0.02
    41   1     0.05  -0.02  -0.02    -0.03  -0.06   0.02     0.00  -0.04  -0.01
    42   8     0.02   0.01   0.11    -0.14  -0.02   0.04    -0.03   0.00  -0.10
    43   1     0.01   0.01   0.11    -0.15   0.01   0.15     0.00   0.00  -0.03
    44   1    -0.01  -0.03   0.01     0.03  -0.03   0.00     0.05  -0.01  -0.01
    45   1     0.00   0.14  -0.02     0.01  -0.08   0.00     0.06   0.01  -0.01
    46   1     0.04   0.08  -0.07     0.07  -0.01   0.04     0.00  -0.04  -0.03
                     13                     14                     15
                      A                      A                      A
 Frequencies --    115.3929               129.0992               135.7460
 Red. masses --      5.5642                 5.1566                 2.9438
 Frc consts  --      0.0437                 0.0506                 0.0320
 IR Inten    --     12.6678                24.9760               106.1261
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.03    -0.01   0.00   0.04    -0.02  -0.01  -0.04
     2   6    -0.03   0.00  -0.02     0.01  -0.01   0.02    -0.04  -0.01  -0.02
     3   6    -0.02   0.03  -0.02    -0.01  -0.04   0.01    -0.03   0.01  -0.01
     4   1     0.00   0.07  -0.01    -0.03  -0.08   0.00    -0.01   0.04  -0.01
     5   1    -0.02   0.02   0.01     0.00  -0.02  -0.03    -0.03  -0.01   0.01
     6   1    -0.02   0.03  -0.05     0.00  -0.03   0.05    -0.04   0.00  -0.04
     7   6    -0.04  -0.02  -0.02     0.03   0.01   0.02    -0.06  -0.02  -0.02
     8   1    -0.06  -0.06  -0.03     0.05   0.06   0.03    -0.08  -0.05  -0.04
     9   1     0.00  -0.02  -0.03    -0.02   0.01   0.03    -0.04  -0.02  -0.04
    10   1    -0.06   0.01   0.00     0.06  -0.02  -0.01    -0.08  -0.01   0.00
    11   6    -0.01  -0.01   0.00     0.01  -0.01   0.00    -0.03   0.00  -0.01
    12   8     0.00   0.01   0.05     0.00  -0.01  -0.02    -0.03   0.01  -0.02
    13   7    -0.02  -0.02  -0.05    -0.01  -0.04   0.10    -0.02   0.01  -0.06
    14   1    -0.05  -0.06  -0.10     0.01   0.04   0.21    -0.06  -0.05  -0.14
    15   1    -0.01   0.03  -0.07    -0.05  -0.16   0.14     0.01   0.09  -0.09
    16  29     0.00  -0.07  -0.03     0.00  -0.03  -0.01     0.00  -0.04   0.03
    17   1    -0.02   0.00   0.00     0.04  -0.04  -0.02    -0.01   0.00   0.01
    18   1    -0.11  -0.05   0.05     0.11   0.00  -0.02    -0.01   0.00  -0.01
    19   1    -0.14   0.00   0.06     0.22   0.00   0.00    -0.03  -0.01  -0.02
    20   6    -0.11   0.00   0.04     0.14  -0.03   0.01    -0.02   0.00  -0.01
    21   6    -0.03   0.00   0.01     0.07  -0.02  -0.01    -0.02  -0.01   0.00
    22   1    -0.03   0.08   0.02     0.11  -0.02   0.00    -0.04  -0.03  -0.01
    23   6    -0.02   0.07   0.01     0.07  -0.05  -0.01    -0.02  -0.01   0.00
    24   1     0.01   0.07  -0.02     0.03  -0.05  -0.03    -0.01  -0.02   0.02
    25   8     0.00  -0.04  -0.07     0.06   0.02   0.01    -0.01   0.00   0.01
    26   6    -0.01  -0.05  -0.01     0.05   0.02  -0.03    -0.02   0.00   0.01
    27   1    -0.12   0.04   0.04     0.14  -0.09   0.07    -0.02   0.00  -0.02
    28   7    -0.03  -0.03  -0.09     0.03   0.03  -0.05    -0.01  -0.02   0.04
    29   6     0.02  -0.04   0.10     0.05   0.02   0.00    -0.02  -0.01  -0.02
    30   8     0.07  -0.04   0.34     0.06   0.02   0.04    -0.02  -0.02  -0.07
    31   1     0.03  -0.04   0.02     0.06   0.02   0.04    -0.01  -0.01  -0.02
    32   1    -0.03   0.08   0.02     0.08  -0.10   0.02    -0.02   0.00  -0.02
    33   8     0.09   0.06   0.00     0.06   0.31  -0.01     0.01   0.22   0.03
    34   8    -0.10   0.21  -0.01    -0.23  -0.01   0.06     0.14  -0.03   0.04
    35  17     0.12   0.05  -0.02    -0.15  -0.05  -0.05     0.09   0.04   0.02
    36   1    -0.07   0.43   0.22    -0.35  -0.04   0.15     0.18  -0.03  -0.01
    37   1     0.07   0.08   0.01     0.11  -0.24  -0.44     0.11  -0.59  -0.60
    38   1     0.06   0.13   0.05     0.10   0.16   0.05     0.05   0.04   0.11
    39   1    -0.19   0.38  -0.28    -0.16   0.04   0.00     0.11  -0.06   0.08
    40   1    -0.04   0.00   0.00     0.02  -0.01   0.01    -0.04  -0.01  -0.01
    41   1     0.00  -0.03  -0.03    -0.03   0.04   0.03    -0.01  -0.03  -0.04
    42   8    -0.02  -0.02  -0.02     0.00  -0.01  -0.01    -0.02  -0.01   0.04
    43   1    -0.02  -0.01   0.01     0.00  -0.01  -0.04    -0.03   0.00   0.05
    44   1     0.02  -0.13  -0.03     0.07   0.01  -0.03    -0.03   0.02   0.02
    45   1    -0.06   0.03  -0.09     0.03   0.05  -0.05     0.00  -0.04   0.04
    46   1    -0.03  -0.05  -0.14     0.03   0.02  -0.06    -0.02  -0.01   0.07
                     16                     17                     18
                      A                      A                      A
 Frequencies --    153.5965               157.8163               161.8204
 Red. masses --      2.7315                 2.7086                 3.5629
 Frc consts  --      0.0380                 0.0397                 0.0550
 IR Inten    --     37.1327                34.3928                45.9912
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.06  -0.06     0.04   0.06  -0.01    -0.05  -0.04   0.08
     2   6    -0.08   0.00  -0.04     0.06   0.00   0.01    -0.04   0.00   0.03
     3   6    -0.04   0.06  -0.01     0.03  -0.06   0.01    -0.06   0.01  -0.01
     4   1    -0.01   0.11  -0.01     0.06  -0.03   0.01    -0.14  -0.06  -0.03
     5   1    -0.07   0.07   0.04     0.06  -0.13   0.03    -0.06   0.08  -0.10
     6   1    -0.01   0.06  -0.05    -0.04  -0.07  -0.02     0.00   0.03   0.05
     7   6    -0.12  -0.01  -0.04     0.04  -0.04   0.00     0.03   0.05   0.03
     8   1    -0.18  -0.09  -0.08     0.06   0.00   0.01     0.05   0.07   0.06
     9   1    -0.05   0.00  -0.05    -0.01  -0.05  -0.02     0.04   0.06   0.07
    10   1    -0.19   0.06   0.01     0.07  -0.09   0.01     0.05   0.06  -0.02
    11   6    -0.01  -0.05  -0.01    -0.01   0.08   0.00    -0.01  -0.06   0.03
    12   8     0.00  -0.05   0.02    -0.02   0.13   0.01     0.00  -0.09   0.03
    13   7    -0.04  -0.05  -0.09     0.03   0.07  -0.04    -0.05  -0.07   0.14
    14   1    -0.08  -0.12  -0.19    -0.01   0.02  -0.11     0.02   0.04   0.30
    15   1     0.02   0.07  -0.13     0.05   0.15  -0.07    -0.13  -0.26   0.21
    16  29    -0.01  -0.03   0.05     0.03  -0.05   0.04    -0.04   0.01  -0.03
    17   1     0.02  -0.01  -0.01    -0.04  -0.01   0.00     0.00  -0.01   0.00
    18   1     0.11   0.05  -0.04    -0.08  -0.04   0.02    -0.01  -0.01   0.00
    19   1     0.23   0.04  -0.01    -0.12  -0.02   0.02    -0.03  -0.02  -0.01
    20   6     0.14   0.01   0.00    -0.09  -0.01   0.01    -0.01  -0.01  -0.01
    21   6     0.04   0.01  -0.01    -0.03  -0.01   0.00     0.00  -0.01   0.00
    22   1     0.06  -0.02  -0.01     0.01   0.04   0.02     0.00  -0.01   0.00
    23   6     0.03  -0.04  -0.01    -0.01   0.02   0.01     0.00  -0.01   0.00
    24   1    -0.03  -0.04  -0.03     0.01   0.03  -0.01     0.01  -0.01   0.00
    25   8    -0.01   0.06   0.01     0.01  -0.03   0.01     0.02  -0.01   0.00
    26   6     0.02   0.07  -0.01    -0.01  -0.04  -0.03     0.00  -0.02  -0.01
    27   1     0.15  -0.07   0.06    -0.09   0.02  -0.01    -0.01   0.00  -0.02
    28   7     0.01   0.06  -0.01    -0.02  -0.02  -0.06     0.00  -0.01  -0.01
    29   6     0.00   0.07  -0.01     0.00  -0.04  -0.02     0.01  -0.02  -0.01
    30   8     0.00   0.07  -0.02    -0.01  -0.05  -0.05     0.01  -0.03  -0.04
    31   1    -0.02   0.06   0.02     0.02  -0.03   0.01     0.03  -0.01  -0.02
    32   1     0.04  -0.10  -0.01    -0.02   0.02   0.05     0.00   0.01   0.00
    33   8     0.09   0.00  -0.04    -0.01   0.11  -0.09     0.05   0.09  -0.07
    34   8    -0.04  -0.04   0.02     0.01  -0.05   0.01     0.25   0.12   0.07
    35  17     0.03   0.02   0.03    -0.03   0.00   0.02    -0.01   0.00  -0.03
    36   1     0.01  -0.02   0.01     0.13   0.03   0.00     0.09   0.04   0.13
    37   1     0.04   0.55   0.39    -0.13   0.69   0.35    -0.03   0.56   0.28
    38   1     0.06   0.12  -0.13    -0.03   0.20  -0.13     0.03   0.18  -0.13
    39   1     0.03  -0.01  -0.01    -0.01  -0.03  -0.03     0.00   0.01   0.17
    40   1    -0.12  -0.01  -0.04     0.11   0.00   0.03    -0.07   0.00   0.00
    41   1    -0.03  -0.09  -0.06     0.06   0.05  -0.01    -0.09   0.00   0.07
    42   8     0.00  -0.04   0.03    -0.05   0.04   0.02     0.01  -0.03  -0.04
    43   1     0.02  -0.04   0.07    -0.08   0.05   0.04     0.03  -0.05  -0.08
    44   1     0.02   0.07  -0.01     0.01  -0.06  -0.04     0.00  -0.02   0.00
    45   1     0.02   0.10  -0.02     0.00   0.06  -0.07    -0.01   0.00  -0.01
    46   1    -0.01   0.05  -0.04    -0.03  -0.04  -0.11     0.02  -0.01  -0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    180.9306               197.8269               204.1599
 Red. masses --      6.0799                 3.0618                 2.7273
 Frc consts  --      0.1173                 0.0706                 0.0670
 IR Inten    --      7.8940                 8.1331                 8.7054
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.06  -0.09     0.03  -0.01   0.01     0.04  -0.07   0.03
     2   6    -0.02  -0.03  -0.06     0.03   0.01   0.01     0.02   0.03   0.02
     3   6     0.04   0.02   0.02     0.03   0.03   0.01     0.05   0.13   0.03
     4   1     0.10   0.01   0.02     0.06   0.09   0.02     0.14   0.34   0.06
     5   1    -0.01   0.06   0.07     0.03  -0.02   0.06     0.04   0.03   0.19
     6   1     0.08   0.03   0.03     0.01   0.01  -0.04     0.01   0.10  -0.17
     7   6    -0.10  -0.04  -0.05     0.05   0.03   0.02     0.08   0.13   0.03
     8   1    -0.16  -0.10  -0.11     0.03  -0.02   0.02    -0.04  -0.12   0.01
     9   1    -0.05  -0.04  -0.06     0.12   0.04   0.03     0.40   0.16   0.09
    10   1    -0.16   0.00   0.02     0.02   0.09   0.00    -0.08   0.41   0.01
    11   6     0.05  -0.06  -0.02     0.00   0.00   0.01    -0.04  -0.07   0.00
    12   8     0.07  -0.08  -0.01    -0.01   0.04   0.02    -0.08   0.00  -0.05
    13   7     0.02  -0.03  -0.09     0.02  -0.02  -0.01     0.05  -0.04  -0.03
    14   1     0.03  -0.07  -0.15     0.03  -0.01   0.01     0.07  -0.08  -0.08
    15   1     0.10   0.04  -0.12    -0.01  -0.04   0.00     0.06   0.02  -0.05
    16  29    -0.07   0.16   0.03     0.02  -0.03  -0.05     0.02   0.03   0.02
    17   1     0.05  -0.01   0.01     0.08   0.05   0.06    -0.02  -0.01  -0.01
    18   1    -0.04  -0.09   0.07     0.07   0.05   0.03    -0.01  -0.03   0.04
    19   1    -0.29  -0.07   0.02    -0.04  -0.01   0.00    -0.13  -0.01   0.02
    20   6    -0.12  -0.03  -0.01     0.02   0.03   0.00    -0.05   0.00   0.00
    21   6     0.01  -0.03   0.01     0.01   0.02   0.06    -0.01   0.00  -0.01
    22   1    -0.04  -0.03  -0.01    -0.35  -0.31  -0.13     0.13   0.15   0.07
    23   6     0.03   0.04   0.01    -0.09  -0.03  -0.03     0.02   0.02   0.02
    24   1     0.14   0.03   0.06     0.08  -0.07   0.23    -0.06   0.04  -0.11
    25   8     0.10  -0.07  -0.03    -0.05   0.00  -0.03    -0.01  -0.03   0.01
    26   6     0.03  -0.10   0.03    -0.01   0.02   0.15     0.00  -0.02  -0.03
    27   1    -0.12   0.09  -0.14     0.04   0.05  -0.08    -0.05   0.04  -0.07
    28   7     0.04  -0.09   0.06     0.01  -0.01   0.19     0.01   0.01  -0.05
    29   6     0.06  -0.11   0.00    -0.03   0.01   0.04    -0.01  -0.02  -0.01
    30   8     0.08  -0.14  -0.03    -0.04   0.01  -0.01    -0.01   0.00   0.00
    31   1     0.14  -0.09  -0.08    -0.07   0.00  -0.13    -0.02  -0.02   0.02
    32   1     0.00   0.16  -0.02    -0.09   0.26  -0.28     0.03  -0.11   0.12
    33   8    -0.06   0.11  -0.07    -0.02   0.04  -0.05     0.02   0.01   0.01
    34   8    -0.14  -0.01   0.09    -0.08  -0.04   0.08    -0.01  -0.02   0.01
    35  17     0.02   0.00   0.03     0.05   0.01  -0.10    -0.01  -0.01   0.01
    36   1    -0.14  -0.10  -0.02    -0.11  -0.08   0.06     0.01  -0.03  -0.02
    37   1    -0.13   0.31   0.07    -0.06   0.25   0.11     0.06  -0.06  -0.04
    38   1    -0.03   0.06  -0.10    -0.01   0.03  -0.10     0.01   0.03   0.00
    39   1     0.16   0.03   0.11     0.01  -0.04   0.10     0.04  -0.02   0.02
    40   1    -0.04  -0.03  -0.05     0.01   0.01   0.00    -0.08   0.02  -0.03
    41   1     0.02  -0.09  -0.09     0.04  -0.01   0.01     0.07  -0.10   0.03
    42   8     0.11  -0.02   0.04    -0.04  -0.04  -0.03    -0.13  -0.15  -0.05
    43   1     0.16  -0.02   0.10    -0.07  -0.03  -0.03    -0.22  -0.13  -0.11
    44   1     0.01  -0.09   0.03    -0.06   0.07   0.16     0.02  -0.03  -0.04
    45   1     0.05  -0.16   0.06    -0.04  -0.14   0.21     0.03   0.05  -0.05
    46   1     0.12  -0.06   0.11     0.05   0.03   0.28     0.01   0.00  -0.07
                     22                     23                     24
                      A                      A                      A
 Frequencies --    214.2938               223.3888               227.9229
 Red. masses --      1.8551                 2.4339                 2.5851
 Frc consts  --      0.0502                 0.0716                 0.0791
 IR Inten    --      9.9767                 6.5400                14.2659
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.03     0.03   0.00  -0.02    -0.03  -0.01  -0.02
     2   6     0.00  -0.01  -0.02     0.04   0.00  -0.01    -0.05   0.00  -0.03
     3   6     0.01  -0.01   0.00     0.06  -0.01   0.02    -0.04   0.03  -0.02
     4   1     0.02  -0.04   0.00     0.11   0.02   0.03    -0.06   0.02  -0.02
     5   1     0.00   0.01   0.00     0.05  -0.04   0.08    -0.05   0.06  -0.04
     6   1     0.02  -0.01   0.03     0.03  -0.01   0.00    -0.01   0.03  -0.02
     7   6    -0.03  -0.03  -0.02     0.02  -0.01  -0.01    -0.10  -0.01  -0.03
     8   1    -0.02   0.01  -0.03     0.00  -0.05  -0.02    -0.09   0.05  -0.05
     9   1    -0.09  -0.03  -0.03     0.06   0.00  -0.01    -0.19  -0.02  -0.03
    10   1    -0.02  -0.08   0.00     0.00   0.03   0.01    -0.08  -0.08   0.00
    11   6     0.02   0.01   0.00     0.03   0.01  -0.01    -0.01  -0.02   0.00
    12   8     0.03   0.01   0.03     0.03   0.03   0.01     0.00  -0.02   0.01
    13   7     0.00  -0.01   0.00     0.02  -0.01  -0.03     0.00  -0.01   0.05
    14   1     0.00   0.01   0.03     0.00  -0.02  -0.04     0.02   0.04   0.12
    15   1    -0.01  -0.05   0.02     0.02   0.00  -0.03     0.00  -0.10   0.08
    16  29     0.02   0.00   0.01    -0.03   0.01   0.03     0.08   0.01   0.02
    17   1    -0.02   0.02   0.01    -0.09  -0.05  -0.04     0.09   0.01  -0.02
    18   1     0.11   0.00   0.09    -0.23  -0.01  -0.14    -0.04  -0.07   0.09
    19   1    -0.26  -0.02   0.02     0.32   0.04  -0.02    -0.19   0.01   0.08
    20   6    -0.04   0.02  -0.03    -0.01  -0.03   0.04    -0.07   0.01   0.03
    21   6    -0.01   0.01   0.00    -0.05  -0.02  -0.03     0.05   0.01   0.00
    22   1     0.29   0.38   0.18    -0.19  -0.28  -0.12    -0.19  -0.21  -0.14
    23   6     0.01   0.01   0.03    -0.03  -0.02   0.00     0.05   0.09  -0.02
    24   1    -0.29   0.07  -0.31     0.19  -0.06   0.24     0.34   0.05   0.25
    25   8    -0.06  -0.02   0.00     0.01   0.05   0.02    -0.09  -0.10   0.02
    26   6    -0.01   0.01   0.00    -0.05   0.01  -0.08     0.06  -0.03  -0.01
    27   1    -0.01   0.09  -0.26    -0.05  -0.14   0.37    -0.09   0.10  -0.03
    28   7     0.01   0.03   0.00    -0.04   0.04  -0.11     0.06   0.03  -0.07
    29   6    -0.03   0.01   0.00    -0.03   0.01  -0.02    -0.03  -0.02   0.01
    30   8    -0.04   0.03   0.00    -0.01  -0.02   0.00    -0.07   0.06  -0.01
    31   1    -0.09  -0.01   0.00     0.05   0.04   0.07    -0.17  -0.08   0.00
    32   1     0.07  -0.41   0.25    -0.08   0.28  -0.12    -0.01   0.47  -0.19
    33   8     0.00  -0.02   0.01     0.01  -0.05   0.03     0.02   0.00   0.01
    34   8    -0.01   0.00   0.14     0.02   0.01   0.17     0.01   0.00  -0.02
    35  17     0.01   0.00  -0.09     0.00  -0.01  -0.08    -0.02  -0.01  -0.01
    36   1    -0.08  -0.07   0.14     0.03   0.00   0.16    -0.17  -0.12   0.01
    37   1    -0.05  -0.03  -0.01     0.02  -0.14  -0.04    -0.06  -0.03  -0.03
    38   1     0.00  -0.04   0.06     0.00  -0.02   0.09     0.02  -0.03   0.09
    39   1     0.01  -0.03   0.17     0.02   0.00   0.19     0.00  -0.04   0.04
    40   1     0.01   0.00  -0.01     0.04   0.00  -0.01    -0.06   0.00  -0.02
    41   1    -0.01   0.01  -0.03     0.04   0.00  -0.02    -0.07   0.00  -0.02
    42   8     0.03   0.01   0.01     0.02  -0.01   0.00     0.00  -0.01   0.02
    43   1     0.05   0.01   0.04     0.02   0.00   0.02     0.01  -0.01   0.03
    44   1     0.00   0.01  -0.01    -0.01  -0.02  -0.08     0.09  -0.07  -0.02
    45   1     0.03   0.04   0.00    -0.01   0.15  -0.13     0.07   0.12  -0.08
    46   1     0.01   0.02  -0.01    -0.08   0.00  -0.20     0.06   0.00  -0.14
                     25                     26                     27
                      A                      A                      A
 Frequencies --    241.6643               251.7734               258.6839
 Red. masses --      1.2425                 1.5422                 1.6416
 Frc consts  --      0.0428                 0.0576                 0.0647
 IR Inten    --     11.7819                15.1118                18.3336
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02   0.02    -0.03   0.02   0.03     0.00  -0.01   0.04
     2   6    -0.01   0.00   0.03    -0.01  -0.01   0.02     0.00   0.01   0.04
     3   6     0.00   0.05   0.01    -0.06  -0.09   0.00    -0.04   0.00  -0.03
     4   1    -0.22  -0.40  -0.07    -0.06  -0.08   0.00     0.02   0.29   0.03
     5   1    -0.07   0.45  -0.34    -0.01  -0.16  -0.01     0.02  -0.23   0.13
     6   1     0.31   0.14   0.42    -0.14  -0.10  -0.01    -0.20  -0.05  -0.31
     7   6     0.06  -0.02   0.02     0.04   0.01   0.02     0.03   0.04   0.04
     8   1     0.12   0.05   0.08    -0.14  -0.39   0.00     0.23   0.43   0.10
     9   1    -0.02  -0.04   0.00     0.50   0.05   0.01    -0.38   0.01   0.09
    10   1     0.13  -0.11  -0.03    -0.20   0.39   0.06     0.28  -0.30  -0.07
    11   6    -0.02  -0.01   0.01     0.00   0.01   0.01     0.01  -0.02   0.01
    12   8    -0.03  -0.02   0.00     0.01  -0.04  -0.01     0.01  -0.05  -0.01
    13   7     0.00   0.01  -0.05    -0.03   0.03  -0.01    -0.01   0.00  -0.02
    14   1    -0.02  -0.06  -0.15    -0.05  -0.03  -0.08    -0.04  -0.07  -0.13
    15   1     0.02   0.13  -0.09    -0.02   0.12  -0.04     0.02   0.12  -0.07
    16  29     0.00   0.00   0.02    -0.01   0.00   0.03    -0.02   0.01   0.05
    17   1     0.01   0.00   0.00     0.04   0.01   0.00     0.02   0.00   0.00
    18   1     0.01  -0.01   0.01     0.05  -0.01   0.05     0.04  -0.01   0.03
    19   1    -0.02   0.00   0.01    -0.08   0.00   0.03    -0.05   0.00   0.02
    20   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    21   6     0.01   0.00   0.00     0.03   0.01   0.00     0.01   0.00   0.00
    22   1     0.00  -0.01  -0.01     0.00  -0.01  -0.02     0.00  -0.01  -0.01
    23   6     0.01   0.01   0.00     0.03   0.03   0.00     0.01   0.01   0.00
    24   1     0.03   0.01   0.01     0.07   0.02   0.02     0.03   0.00   0.01
    25   8     0.00  -0.01   0.00    -0.02  -0.03   0.01     0.00   0.00   0.00
    26   6     0.01   0.00   0.00     0.03   0.00   0.01     0.01   0.00   0.01
    27   1     0.00   0.01  -0.01     0.01   0.04  -0.07     0.01   0.02  -0.05
    28   7     0.01   0.00   0.00     0.02   0.00   0.00     0.01   0.00   0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    31   1    -0.01  -0.01   0.00    -0.04  -0.02   0.00     0.00   0.00   0.00
    32   1     0.00   0.03  -0.01     0.02   0.08  -0.02     0.01   0.03  -0.01
    33   8     0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    34   8    -0.02  -0.02   0.00    -0.01  -0.02  -0.01    -0.01  -0.01  -0.06
    35  17     0.00   0.00  -0.03     0.00   0.00  -0.05     0.01  -0.01  -0.08
    36   1     0.12   0.08  -0.03     0.29   0.25   0.00     0.13   0.10  -0.07
    37   1     0.01   0.00   0.00    -0.04  -0.01  -0.01     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.01  -0.02   0.05     0.01  -0.01  -0.01
    39   1     0.01   0.03  -0.06    -0.16   0.03  -0.13     0.00   0.04  -0.12
    40   1    -0.04   0.00   0.04     0.02  -0.01   0.00     0.00   0.01   0.04
    41   1     0.03  -0.04   0.03    -0.01   0.01   0.03     0.03  -0.02   0.04
    42   8    -0.02  -0.01  -0.02     0.04   0.06  -0.02     0.01  -0.01  -0.01
    43   1    -0.01  -0.01  -0.05     0.08   0.04  -0.05     0.01  -0.02  -0.04
    44   1     0.01  -0.01   0.00     0.03  -0.01   0.00     0.01   0.00   0.01
    45   1     0.01   0.01  -0.01     0.02   0.00   0.00     0.02   0.01   0.00
    46   1     0.01   0.00  -0.01     0.03   0.00   0.00     0.01   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    265.6501               268.8133               272.3267
 Red. masses --      1.2556                 4.3133                 1.3723
 Frc consts  --      0.0522                 0.1836                 0.0600
 IR Inten    --     52.3727                42.5279                11.1728
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01    -0.02   0.00  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00  -0.02    -0.02   0.00  -0.04    -0.01   0.00  -0.01
     3   6     0.02   0.03   0.00     0.00   0.01   0.00     0.00   0.01   0.00
     4   1     0.03   0.04   0.00    -0.02  -0.09  -0.02     0.00   0.00  -0.01
     5   1     0.00   0.04   0.01    -0.03   0.10  -0.06    -0.01   0.03  -0.01
     6   1     0.03   0.03  -0.01     0.07   0.03   0.09     0.02   0.01   0.01
     7   6    -0.04   0.00  -0.02    -0.09  -0.02  -0.04    -0.03   0.00  -0.01
     8   1    -0.01   0.09  -0.03    -0.21  -0.22  -0.10    -0.05  -0.02  -0.03
     9   1    -0.15  -0.01  -0.01     0.11   0.00  -0.06    -0.01   0.00  -0.01
    10   1     0.00  -0.08  -0.01    -0.24   0.15   0.06    -0.05   0.01   0.01
    11   6     0.00  -0.01  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.01  -0.01    -0.01   0.01   0.03     0.00   0.00   0.00
    13   7     0.01  -0.02   0.04     0.02   0.00   0.09     0.01   0.00   0.03
    14   1     0.02   0.02   0.09     0.05   0.09   0.22     0.02   0.03   0.07
    15   1     0.01  -0.07   0.06     0.02  -0.15   0.15     0.01  -0.05   0.05
    16  29     0.02   0.01  -0.02     0.07   0.03   0.08     0.02   0.01   0.02
    17   1    -0.02  -0.01   0.00    -0.12  -0.06   0.02    -0.01   0.03   0.00
    18   1     0.04  -0.03   0.05     0.09  -0.08   0.13    -0.35   0.14  -0.34
    19   1    -0.08  -0.01   0.03    -0.23  -0.06   0.08     0.51   0.03  -0.19
    20   6    -0.01  -0.01   0.00    -0.06  -0.06   0.01     0.01   0.03  -0.02
    21   6    -0.01  -0.01   0.00    -0.09  -0.05   0.02    -0.01   0.02   0.00
    22   1    -0.01  -0.05  -0.01    -0.09  -0.16   0.01     0.06   0.21   0.06
    23   6    -0.01  -0.02   0.01    -0.10  -0.13   0.03    -0.01   0.06  -0.01
    24   1     0.01  -0.02   0.03    -0.14  -0.14   0.07    -0.10   0.09  -0.16
    25   8     0.01   0.03   0.01     0.09   0.14  -0.02    -0.02  -0.05   0.00
    26   6    -0.01   0.01  -0.01    -0.08   0.02   0.00     0.00  -0.02   0.01
    27   1     0.00   0.00  -0.07    -0.02  -0.04  -0.17    -0.07  -0.09   0.46
    28   7     0.00   0.01   0.01    -0.04   0.03   0.03     0.01  -0.04   0.05
    29   6    -0.01   0.01  -0.01     0.01   0.02  -0.01    -0.01  -0.03   0.01
    30   8     0.00  -0.01  -0.02     0.06  -0.08   0.02    -0.01  -0.02   0.00
    31   1     0.03   0.02   0.01     0.21   0.11   0.00    -0.05  -0.05  -0.01
    32   1    -0.01   0.00   0.00    -0.09  -0.15   0.01     0.01  -0.07   0.06
    33   8     0.00  -0.01   0.00    -0.01   0.00   0.00    -0.01   0.01  -0.01
    34   8    -0.02  -0.05   0.04     0.02   0.02  -0.19     0.00  -0.01  -0.04
    35  17    -0.01   0.00   0.02     0.01  -0.01  -0.12     0.00   0.00  -0.03
    36   1     0.56   0.51   0.13    -0.25  -0.14  -0.10     0.07   0.08  -0.01
    37   1    -0.07  -0.01  -0.03     0.08   0.01   0.03     0.02   0.04   0.02
    38   1    -0.02   0.03   0.11     0.00   0.02  -0.09    -0.01   0.02  -0.05
    39   1    -0.52   0.00  -0.15    -0.10  -0.04  -0.14    -0.13  -0.01  -0.06
    40   1    -0.01   0.00  -0.02    -0.03   0.00  -0.04    -0.01   0.00  -0.01
    41   1    -0.02   0.01  -0.02    -0.08   0.03  -0.03    -0.03   0.01  -0.01
    42   8    -0.01  -0.03   0.01    -0.01   0.00   0.02     0.00  -0.01   0.01
    43   1    -0.02  -0.02   0.02    -0.01   0.00   0.04    -0.01  -0.01   0.01
    44   1    -0.02   0.01   0.00    -0.08   0.04   0.00    -0.04  -0.02   0.02
    45   1     0.00  -0.02   0.01     0.00   0.05   0.02     0.02  -0.09   0.06
    46   1     0.02   0.02   0.03    -0.06   0.02   0.01     0.02  -0.02   0.09
                     31                     32                     33
                      A                      A                      A
 Frequencies --    283.9572               305.8174               315.8330
 Red. masses --      4.2417                 1.2343                 2.1260
 Frc consts  --      0.2015                 0.0680                 0.1250
 IR Inten    --     80.2782               129.8663                87.1542
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.02   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.06  -0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.17  -0.04  -0.08    -0.01   0.00   0.00     0.00   0.00   0.01
     4   1    -0.30   0.03  -0.06    -0.01   0.00   0.00     0.01   0.00   0.01
     5   1    -0.08  -0.14  -0.16     0.00   0.00   0.00     0.00   0.00   0.01
     6   1    -0.23  -0.06  -0.18    -0.01   0.00   0.00     0.00   0.00   0.01
     7   6     0.01   0.04   0.08     0.00   0.00   0.01     0.01   0.00   0.00
     8   1     0.04   0.08   0.11     0.01   0.00   0.01     0.02   0.00   0.01
     9   1     0.00   0.04   0.13     0.01   0.00   0.01     0.02   0.00   0.00
    10   1     0.04   0.04   0.02     0.01   0.01   0.00     0.02   0.00  -0.01
    11   6    -0.01  -0.03   0.04    -0.01   0.00  -0.01     0.00   0.00   0.00
    12   8     0.01  -0.12   0.00    -0.01  -0.01  -0.02     0.00   0.00  -0.01
    13   7    -0.01   0.06  -0.10     0.00   0.00   0.00     0.00   0.00  -0.01
    14   1    -0.02  -0.09  -0.31     0.00   0.00  -0.01     0.00   0.00  -0.01
    15   1     0.00   0.30  -0.18     0.01   0.01   0.00    -0.02  -0.01  -0.01
    16  29     0.13   0.03  -0.05     0.00   0.00   0.00     0.00  -0.01   0.00
    17   1    -0.12  -0.04   0.00     0.01   0.03   0.04    -0.07  -0.10  -0.11
    18   1    -0.21  -0.02  -0.11     0.00   0.07  -0.04    -0.13  -0.17  -0.01
    19   1     0.10  -0.02  -0.05     0.06   0.00  -0.03    -0.04  -0.02   0.03
    20   6    -0.08  -0.04   0.01     0.01   0.02  -0.01    -0.07  -0.08   0.00
    21   6    -0.08  -0.03  -0.01    -0.01   0.01   0.04    -0.01  -0.05  -0.10
    22   1    -0.03  -0.02   0.03    -0.08   0.02   0.02     0.21  -0.03  -0.04
    23   6    -0.08  -0.06   0.01    -0.06  -0.01   0.00     0.13   0.01   0.01
    24   1    -0.13  -0.05  -0.01    -0.12  -0.01  -0.03     0.25   0.01   0.05
    25   8     0.03   0.07   0.00     0.01  -0.01  -0.02    -0.01   0.07   0.04
    26   6    -0.06   0.01  -0.03     0.00  -0.01   0.04    -0.04   0.02  -0.10
    27   1    -0.11  -0.08   0.19     0.02   0.00   0.02    -0.10  -0.06   0.10
    28   7    -0.01   0.03   0.01    -0.01   0.02  -0.02     0.04  -0.05   0.11
    29   6    -0.02   0.00  -0.02     0.01  -0.01   0.02    -0.04   0.05  -0.05
    30   8     0.01  -0.05   0.01     0.01  -0.03  -0.02    -0.02   0.06   0.05
    31   1     0.09   0.05   0.03     0.01  -0.01  -0.07     0.04   0.07   0.18
    32   1    -0.07  -0.12   0.04    -0.03  -0.06  -0.04     0.05   0.11   0.14
    33   8     0.00   0.01   0.00     0.07  -0.01  -0.02     0.03   0.01  -0.03
    34   8    -0.05  -0.01   0.11     0.00   0.00  -0.01     0.01   0.00  -0.02
    35  17    -0.02   0.00   0.05     0.00   0.00   0.01     0.01   0.00   0.00
    36   1    -0.05  -0.03   0.10    -0.04  -0.04  -0.03    -0.15  -0.10   0.03
    37   1     0.12   0.01   0.03    -0.63   0.09  -0.10    -0.39   0.12  -0.04
    38   1     0.01   0.03  -0.13     0.02  -0.09   0.69     0.03  -0.10   0.33
    39   1     0.17   0.06   0.06     0.09   0.02  -0.01    -0.07  -0.06   0.05
    40   1    -0.06  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.04  -0.07   0.08     0.00   0.00   0.00     0.01   0.00   0.00
    42   8     0.04   0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.11   0.00  -0.11     0.00   0.00  -0.02    -0.01   0.00   0.00
    44   1    -0.07   0.02  -0.03     0.03  -0.03   0.03    -0.14   0.10  -0.08
    45   1     0.01   0.01   0.01    -0.03   0.09  -0.02     0.09  -0.32   0.13
    46   1    -0.02   0.03   0.02     0.02  -0.01  -0.09     0.09   0.04   0.33
                     34                     35                     36
                      A                      A                      A
 Frequencies --    336.5293               358.5257               370.9886
 Red. masses --      1.1424                 3.2029                 3.5875
 Frc consts  --      0.0762                 0.2426                 0.2909
 IR Inten    --    345.6207                10.9733                 9.7741
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.11   0.03   0.00    -0.01   0.00   0.00
     2   6     0.00   0.00  -0.01     0.02   0.05   0.10     0.00   0.00   0.00
     3   6     0.01   0.01   0.00    -0.15  -0.02  -0.14     0.01   0.00   0.01
     4   1     0.01   0.01   0.00    -0.49  -0.13  -0.15     0.02   0.01   0.01
     5   1     0.00   0.01   0.00     0.01  -0.01  -0.48     0.00   0.00   0.02
     6   1     0.01   0.01   0.00    -0.15  -0.02  -0.10     0.01   0.00   0.00
     7   6    -0.03   0.00  -0.01    -0.10   0.02   0.11     0.00   0.00   0.00
     8   1    -0.04  -0.01  -0.03    -0.19  -0.04  -0.01     0.01   0.00   0.00
     9   1    -0.02   0.00  -0.01    -0.06   0.02   0.12     0.00   0.00   0.00
    10   1    -0.05   0.01   0.02    -0.20   0.08   0.23     0.01   0.00  -0.01
    11   6     0.00   0.00   0.00     0.13   0.01  -0.04    -0.01   0.00   0.00
    12   8     0.00   0.00   0.00     0.09   0.16  -0.05    -0.01  -0.01   0.00
    13   7     0.01   0.00   0.07     0.05  -0.05  -0.01     0.00   0.00   0.00
    14   1     0.00   0.02   0.10     0.05  -0.02   0.04     0.00   0.00   0.00
    15   1     0.07  -0.02   0.07     0.00  -0.10   0.00     0.00   0.00   0.00
    16  29     0.00  -0.01  -0.01    -0.02   0.00   0.01     0.01   0.00  -0.01
    17   1    -0.01  -0.01  -0.01     0.01   0.00  -0.01     0.12  -0.08  -0.01
    18   1    -0.03  -0.03  -0.01     0.04   0.00   0.01     0.10   0.03  -0.12
    19   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.06  -0.19  -0.16
    20   6    -0.02  -0.01   0.00     0.02   0.00   0.00     0.07  -0.09  -0.10
    21   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.05  -0.10   0.01
    22   1     0.02  -0.01  -0.01     0.02   0.01   0.00     0.12   0.25   0.07
    23   6     0.01  -0.01   0.00     0.02   0.01   0.00     0.15   0.15   0.00
    24   1     0.02  -0.01   0.00     0.04   0.01   0.00     0.37   0.19  -0.14
    25   8     0.00   0.01   0.00     0.00   0.00   0.00    -0.02   0.17  -0.02
    26   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.05  -0.05   0.12
    27   1    -0.02   0.00   0.02     0.03  -0.01  -0.03     0.09  -0.08  -0.17
    28   7     0.00  -0.01   0.01    -0.01   0.00   0.00    -0.03   0.09   0.00
    29   6     0.00   0.01  -0.01    -0.01   0.00   0.00    -0.13  -0.03   0.10
    30   8     0.00   0.01   0.01     0.00  -0.01   0.00    -0.10  -0.18  -0.01
    31   1     0.00   0.01   0.02     0.00   0.00   0.00     0.18   0.10  -0.25
    32   1     0.00   0.00   0.01     0.01   0.03   0.01     0.05   0.31   0.12
    33   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00  -0.01   0.01
    34   8    -0.04  -0.01   0.02     0.00   0.00   0.00     0.00   0.00  -0.01
    35  17     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.41   0.12  -0.27    -0.01  -0.02  -0.02    -0.02  -0.01   0.00
    37   1    -0.01   0.01   0.00    -0.03  -0.02  -0.01     0.04  -0.03   0.00
    38   1     0.01  -0.02  -0.01    -0.02  -0.01   0.03    -0.01   0.04   0.00
    39   1     0.78   0.26  -0.16    -0.01  -0.02   0.03     0.05   0.02  -0.03
    40   1     0.00   0.00  -0.01     0.04   0.05   0.13     0.00   0.00  -0.01
    41   1    -0.04   0.02   0.00     0.18   0.10   0.02    -0.01  -0.01   0.00
    42   8    -0.01   0.00   0.01     0.01  -0.15   0.02     0.00   0.01   0.00
    43   1    -0.01   0.00   0.00    -0.17  -0.08   0.06     0.01   0.01  -0.01
    44   1    -0.01   0.02  -0.01    -0.01  -0.01   0.00    -0.03  -0.14   0.10
    45   1     0.01  -0.03   0.01    -0.01   0.00   0.00    -0.07   0.27  -0.01
    46   1     0.00   0.00   0.03    -0.01  -0.01   0.00    -0.04   0.03  -0.16
                     37                     38                     39
                      A                      A                      A
 Frequencies --    396.5302               411.9769               459.0492
 Red. masses --      2.5857                 2.7231                 2.6867
 Frc consts  --      0.2395                 0.2723                 0.3336
 IR Inten    --      3.5336                 9.0327                23.9288
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.02    -0.04   0.02  -0.11     0.01   0.07   0.12
     2   6     0.02  -0.02   0.00    -0.13   0.09  -0.01     0.03   0.19  -0.05
     3   6     0.02   0.01  -0.02    -0.13  -0.01   0.14     0.00  -0.02   0.04
     4   1    -0.01   0.03  -0.02     0.05  -0.11   0.12     0.11  -0.16   0.00
     5   1     0.02   0.02  -0.03    -0.13  -0.09   0.24     0.06  -0.12   0.04
     6   1     0.05   0.01  -0.05    -0.27  -0.02   0.27    -0.20  -0.02   0.19
     7   6    -0.03   0.01   0.00     0.13  -0.02  -0.04    -0.03  -0.04  -0.13
     8   1    -0.05   0.01  -0.04     0.29  -0.07   0.25    -0.07  -0.17  -0.10
     9   1    -0.04   0.01   0.03     0.20  -0.05  -0.19    -0.08  -0.10  -0.42
    10   1    -0.05   0.02   0.04     0.28  -0.09  -0.26    -0.04  -0.21   0.08
    11   6    -0.01   0.00   0.02     0.04   0.00  -0.09     0.07  -0.02   0.12
    12   8    -0.01  -0.03   0.00     0.05   0.07   0.00     0.04  -0.07  -0.04
    13   7     0.03   0.03   0.01    -0.09  -0.08  -0.02    -0.02   0.10   0.04
    14   1     0.04   0.01  -0.01    -0.11   0.01   0.09    -0.06  -0.05  -0.17
    15   1     0.03   0.05   0.00    -0.06  -0.19   0.02    -0.02   0.33  -0.04
    16  29     0.02   0.01   0.00     0.03   0.02   0.01     0.00   0.00  -0.01
    17   1    -0.17   0.07  -0.06    -0.04   0.01  -0.01    -0.01  -0.01   0.02
    18   1     0.47   0.16   0.25     0.08   0.03   0.04     0.02   0.03  -0.01
    19   1     0.07   0.28   0.18     0.02   0.06   0.03     0.01  -0.04  -0.03
    20   6     0.18   0.11   0.03     0.03   0.02   0.01     0.01  -0.01  -0.01
    21   6    -0.10   0.10  -0.07    -0.03   0.02  -0.02    -0.01  -0.01   0.02
    22   1     0.08  -0.05  -0.02     0.01  -0.01   0.00    -0.05   0.03   0.02
    23   6     0.00   0.06   0.06    -0.01   0.01   0.01    -0.02   0.02   0.01
    24   1     0.10   0.04   0.18     0.01   0.01   0.04     0.01   0.02  -0.01
    25   8    -0.03  -0.06   0.02     0.00  -0.01   0.00     0.00   0.00   0.00
    26   6    -0.09   0.01  -0.10    -0.02   0.00  -0.02     0.00   0.00  -0.01
    27   1     0.32  -0.15  -0.21     0.05  -0.03  -0.03     0.02  -0.02  -0.04
    28   7    -0.05  -0.05   0.02     0.00   0.00   0.01     0.00  -0.01  -0.01
    29   6    -0.04  -0.06  -0.04    -0.01  -0.02  -0.01     0.00   0.00  -0.01
    30   8    -0.01  -0.12   0.02     0.00  -0.03   0.01     0.00   0.01   0.00
    31   1    -0.02  -0.05   0.15     0.01  -0.01   0.03     0.01   0.00   0.02
    32   1    -0.06   0.16   0.15    -0.02   0.02   0.03    -0.02   0.03   0.00
    33   8     0.00   0.00  -0.01    -0.01   0.00   0.00     0.01   0.01   0.00
    34   8     0.00   0.00   0.01    -0.01   0.00  -0.01     0.01   0.00   0.01
    35  17     0.00   0.00  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    36   1    -0.03  -0.01   0.03     0.07   0.03  -0.06    -0.07  -0.02   0.05
    37   1    -0.04   0.02   0.00     0.01   0.00   0.00    -0.05   0.01   0.00
    38   1    -0.01   0.02   0.05    -0.01   0.01   0.00     0.06  -0.16  -0.06
    39   1     0.06   0.03  -0.03     0.11   0.04  -0.04    -0.05  -0.01   0.01
    40   1     0.02  -0.02  -0.01    -0.14   0.09   0.01     0.07   0.19  -0.06
    41   1    -0.01  -0.03   0.02     0.00   0.11  -0.10    -0.09  -0.03   0.11
    42   8     0.00   0.02  -0.01     0.01  -0.08   0.03    -0.02  -0.13   0.01
    43   1     0.02   0.00  -0.05    -0.04  -0.02   0.24    -0.25  -0.11  -0.29
    44   1    -0.17   0.01  -0.09    -0.04   0.00  -0.02     0.02   0.01   0.00
    45   1     0.02  -0.14   0.01     0.03  -0.01   0.00    -0.01  -0.04  -0.01
    46   1    -0.05  -0.02   0.10     0.00   0.01   0.02     0.02   0.00   0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    464.8674               482.8114               503.1108
 Red. masses --      2.4181                 1.1061                 1.1734
 Frc consts  --      0.3079                 0.1519                 0.1750
 IR Inten    --      9.9537               204.7995                33.6336
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.02     0.00   0.00   0.01     0.00   0.01  -0.02
     2   6     0.01   0.02  -0.01     0.00   0.01   0.00    -0.01  -0.01   0.00
     3   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
     4   1     0.01  -0.02   0.00     0.00  -0.01   0.00    -0.02   0.01   0.00
     5   1     0.01  -0.02   0.00     0.00  -0.01   0.01    -0.01   0.01   0.00
     6   1    -0.02   0.00   0.02    -0.02   0.00   0.01     0.01   0.01   0.00
     7   6     0.00   0.00  -0.02     0.00   0.00  -0.01     0.00   0.00   0.01
     8   1    -0.01  -0.02  -0.02     0.00  -0.01   0.00     0.01   0.01   0.02
     9   1    -0.01  -0.01  -0.05     0.00  -0.01  -0.03     0.02   0.01   0.03
    10   1    -0.01  -0.03   0.01     0.00  -0.01   0.00     0.01   0.02  -0.01
    11   6     0.01   0.00   0.02     0.01   0.00   0.01    -0.01   0.00  -0.01
    12   8     0.00  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.02
    13   7     0.00   0.01   0.00     0.00   0.01   0.00     0.02   0.03   0.00
    14   1    -0.01  -0.01  -0.02     0.01   0.01   0.00     0.05   0.06   0.04
    15   1    -0.01   0.03   0.00     0.02   0.01   0.00     0.05  -0.02   0.02
    16  29    -0.01   0.00   0.00     0.00   0.01   0.00    -0.01   0.00   0.00
    17   1     0.12   0.14  -0.13     0.01  -0.02   0.00     0.01   0.01   0.01
    18   1    -0.17  -0.18   0.11     0.00  -0.01  -0.01    -0.01   0.01   0.00
    19   1    -0.05   0.31   0.21    -0.01  -0.03  -0.01     0.00   0.00   0.00
    20   6    -0.07   0.11   0.09     0.00  -0.01  -0.01     0.00   0.01   0.00
    21   6     0.07   0.11  -0.13     0.01  -0.01   0.00     0.01   0.00   0.01
    22   1     0.34  -0.23  -0.18     0.00   0.01   0.00    -0.02   0.00   0.00
    23   6     0.11  -0.12  -0.07     0.01   0.01   0.00    -0.01   0.00   0.00
    24   1    -0.08  -0.17   0.11     0.02   0.01  -0.01    -0.02   0.00   0.00
    25   8    -0.02   0.01  -0.01     0.00  -0.01   0.00     0.00   0.01   0.00
    26   6    -0.01   0.01   0.05     0.00   0.01   0.01     0.01   0.00   0.00
    27   1    -0.13   0.15   0.30     0.00   0.00  -0.02    -0.01   0.01   0.01
    28   7     0.00   0.06   0.03    -0.02  -0.02   0.01     0.02   0.02  -0.01
    29   6    -0.03  -0.02   0.08     0.01   0.01  -0.01    -0.01   0.00   0.00
    30   8    -0.02  -0.10  -0.02     0.01   0.02   0.00    -0.01  -0.01  -0.01
    31   1    -0.02  -0.01  -0.22    -0.02   0.00   0.02     0.01   0.00   0.00
    32   1     0.14  -0.29   0.00     0.00   0.02   0.00     0.00  -0.01  -0.02
    33   8     0.00  -0.01   0.00    -0.02  -0.03  -0.02     0.01   0.01   0.01
    34   8     0.00   0.00  -0.01     0.02  -0.04   0.00     0.04  -0.07   0.01
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.02   0.00   0.02    -0.19   0.02   0.29    -0.28   0.10   0.52
    37   1     0.03  -0.01   0.00     0.18  -0.05   0.01    -0.10   0.03   0.00
    38   1    -0.04   0.09   0.04    -0.28   0.72   0.32     0.16  -0.42  -0.19
    39   1     0.01   0.01  -0.03     0.11   0.16  -0.28     0.10   0.30  -0.50
    40   1     0.01   0.02  -0.01     0.00   0.01   0.00    -0.01  -0.01   0.01
    41   1    -0.01  -0.01   0.02    -0.01  -0.01   0.01     0.01   0.03  -0.02
    42   8     0.00  -0.01   0.00     0.01   0.00   0.00    -0.01  -0.01   0.00
    43   1    -0.03  -0.01  -0.05     0.00  -0.01  -0.04    -0.01   0.01   0.09
    44   1    -0.10  -0.11   0.04     0.00   0.03   0.01     0.02   0.00   0.00
    45   1    -0.01   0.15   0.02    -0.01   0.01   0.01     0.00  -0.03   0.00
    46   1    -0.03   0.03  -0.06    -0.10  -0.04  -0.01     0.09   0.04   0.03
                     43                     44                     45
                      A                      A                      A
 Frequencies --    533.5490               548.7779               564.7593
 Red. masses --      3.3521                 4.1973                 2.9120
 Frc consts  --      0.5622                 0.7448                 0.5472
 IR Inten    --     10.5715                58.7128                48.3317
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.08  -0.09     0.02  -0.04   0.02    -0.04   0.07   0.01
     2   6    -0.03  -0.06   0.01    -0.01   0.01  -0.01     0.06  -0.02   0.01
     3   6    -0.01   0.02   0.01    -0.02   0.00   0.01     0.10  -0.01  -0.04
     4   1    -0.03   0.05   0.01     0.00  -0.01   0.01     0.07   0.01  -0.03
     5   1    -0.05   0.08   0.01    -0.01  -0.02   0.02     0.08   0.03  -0.05
     6   1     0.08   0.03  -0.02    -0.04   0.00   0.01     0.16  -0.01  -0.07
     7   6     0.01   0.01   0.04     0.00   0.00  -0.02     0.00   0.00   0.04
     8   1     0.04   0.05   0.06     0.00  -0.01   0.00    -0.04   0.03  -0.06
     9   1     0.05   0.04   0.15    -0.01  -0.01  -0.05    -0.02   0.01   0.10
    10   1     0.03   0.09  -0.07     0.00  -0.02  -0.01    -0.04   0.03   0.09
    11   6    -0.01  -0.04  -0.14     0.01   0.01   0.05     0.01   0.01  -0.05
    12   8     0.07  -0.12   0.03    -0.03   0.05  -0.01     0.04  -0.02   0.00
    13   7     0.07   0.26   0.05     0.00  -0.08  -0.01    -0.16  -0.01   0.01
    14   1     0.11   0.26   0.05     0.01  -0.08  -0.02    -0.28  -0.06  -0.08
    15   1     0.18   0.23   0.06     0.00  -0.05  -0.02    -0.19   0.09  -0.03
    16  29    -0.01  -0.02   0.00     0.01   0.01   0.01    -0.01   0.00   0.00
    17   1     0.04   0.02   0.01     0.11   0.10   0.10    -0.01   0.00   0.07
    18   1     0.01   0.00   0.01     0.02   0.11   0.03    -0.05   0.08  -0.03
    19   1     0.00   0.02   0.01     0.01   0.08   0.02    -0.01  -0.03  -0.04
    20   6     0.01   0.02   0.01     0.03   0.12   0.03    -0.02   0.04   0.01
    21   6     0.03   0.01   0.01     0.09   0.05   0.08     0.03   0.01   0.06
    22   1     0.01  -0.01  -0.01    -0.13  -0.04   0.01    -0.15   0.01   0.04
    23   6     0.01  -0.01  -0.01    -0.03  -0.03  -0.01    -0.05   0.00   0.02
    24   1    -0.02  -0.01   0.00    -0.21  -0.04   0.00    -0.12   0.00   0.00
    25   8    -0.01   0.05   0.00    -0.03   0.21  -0.01    -0.03   0.02  -0.01
    26   6     0.02  -0.02   0.01     0.10  -0.11  -0.04     0.05   0.03  -0.07
    27   1     0.01   0.04   0.00     0.02   0.16   0.02    -0.03   0.09   0.02
    28   7    -0.04  -0.10  -0.03     0.05  -0.27  -0.13     0.18   0.10   0.02
    29   6    -0.02   0.01   0.02    -0.12  -0.01   0.00    -0.07  -0.02  -0.09
    30   8    -0.03   0.02   0.01    -0.14   0.00   0.03    -0.01  -0.13   0.03
    31   1     0.04   0.03  -0.06     0.29   0.13   0.01     0.09   0.03   0.49
    32   1     0.03  -0.04  -0.03     0.08  -0.15  -0.20     0.01  -0.04  -0.12
    33   8     0.00   0.00   0.00    -0.01   0.01  -0.01    -0.01  -0.01   0.00
    34   8    -0.01   0.03   0.02     0.01   0.00   0.01     0.00   0.00  -0.02
    35  17     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    36   1     0.04  -0.05  -0.13    -0.01   0.00   0.03    -0.01  -0.01  -0.04
    37   1     0.04   0.00   0.01     0.01   0.01   0.00     0.07  -0.03   0.00
    38   1    -0.05   0.14   0.05    -0.03   0.07   0.02    -0.08   0.19   0.06
    39   1    -0.10  -0.12   0.21     0.03   0.02  -0.01     0.05   0.01  -0.01
    40   1     0.01  -0.06   0.04    -0.03   0.01  -0.02     0.11  -0.02   0.04
    41   1    -0.03   0.24  -0.08     0.01  -0.10   0.02    -0.04   0.16   0.01
    42   8    -0.03  -0.12   0.03     0.02   0.04  -0.01    -0.02  -0.05   0.01
    43   1    -0.04   0.00   0.59     0.04  -0.01  -0.23    -0.08   0.01   0.23
    44   1     0.04  -0.04   0.00     0.24  -0.13  -0.06     0.11   0.14  -0.05
    45   1    -0.07  -0.11  -0.03     0.00  -0.47  -0.09     0.26   0.03   0.01
    46   1    -0.07  -0.09  -0.01     0.09  -0.18   0.09     0.18   0.12   0.06
                     46                     47                     48
                      A                      A                      A
 Frequencies --    574.7826               600.9207               603.8717
 Red. masses --      2.7910                 2.2991                 2.2508
 Frc consts  --      0.5433                 0.4891                 0.4836
 IR Inten    --     14.5884                36.5481                89.8637
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.06  -0.02     0.08   0.04  -0.04    -0.02  -0.02   0.01
     2   6    -0.07   0.03  -0.01     0.09   0.16   0.04    -0.04  -0.05  -0.01
     3   6    -0.12   0.02   0.05     0.01   0.00  -0.01    -0.02   0.00   0.01
     4   1    -0.10  -0.01   0.04    -0.07  -0.11  -0.03     0.01   0.03   0.02
     5   1    -0.09  -0.03   0.05     0.16  -0.16  -0.15    -0.07   0.05   0.06
     6   1    -0.19   0.01   0.08    -0.21  -0.02   0.06     0.04   0.01  -0.01
     7   6     0.00   0.00  -0.04     0.00   0.00   0.02     0.00   0.00  -0.01
     8   1     0.05  -0.03   0.07    -0.05  -0.08   0.00     0.02   0.02   0.01
     9   1     0.03  -0.01  -0.11    -0.05  -0.04  -0.18     0.02   0.01   0.05
    10   1     0.05  -0.03  -0.10    -0.03  -0.11   0.21     0.02   0.04  -0.08
    11   6    -0.02  -0.01   0.04    -0.08   0.01  -0.02     0.02   0.00   0.01
    12   8    -0.03   0.00   0.00    -0.04  -0.14   0.02     0.01   0.04  -0.01
    13   7     0.22   0.06   0.00     0.04  -0.07  -0.07     0.03   0.04   0.02
    14   1     0.39   0.15   0.13     0.09   0.12   0.19     0.05   0.01  -0.02
    15   1     0.26  -0.11   0.05    -0.08  -0.35   0.03     0.06   0.08   0.00
    16  29    -0.04  -0.03   0.00    -0.01   0.00   0.01    -0.02  -0.02  -0.01
    17   1     0.03  -0.01   0.05    -0.05   0.01  -0.01    -0.15   0.02  -0.03
    18   1    -0.06   0.03  -0.04     0.03   0.02   0.02     0.07   0.05   0.04
    19   1    -0.02  -0.06  -0.04     0.02   0.04   0.02     0.06   0.10   0.04
    20   6    -0.01   0.02   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    21   6     0.05   0.00   0.05    -0.03   0.00  -0.02    -0.10   0.00  -0.05
    22   1    -0.09   0.01   0.02    -0.01   0.00   0.01    -0.03   0.00   0.03
    23   6    -0.01   0.00   0.00    -0.02   0.00   0.02    -0.08   0.02   0.05
    24   1    -0.06   0.00  -0.02    -0.02   0.00   0.02    -0.05   0.02   0.07
    25   8    -0.04  -0.01  -0.01     0.01   0.02   0.01     0.04   0.03   0.02
    26   6     0.03   0.05  -0.03     0.01  -0.03  -0.02     0.01  -0.07  -0.05
    27   1    -0.04   0.10   0.01     0.02  -0.06   0.00     0.05  -0.17  -0.01
    28   7     0.08   0.08   0.02     0.06   0.00   0.00     0.20   0.05   0.01
    29   6    -0.04   0.00  -0.08     0.00  -0.01   0.03     0.01  -0.02   0.08
    30   8     0.01  -0.10   0.02    -0.02   0.02   0.00    -0.03   0.04  -0.01
    31   1     0.02   0.02   0.50     0.02  -0.01  -0.23     0.03  -0.03  -0.66
    32   1     0.03  -0.02  -0.10    -0.03   0.01   0.03    -0.10   0.03   0.10
    33   8     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    34   8    -0.01   0.01   0.00    -0.01   0.00   0.00     0.00   0.00  -0.01
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.03  -0.03  -0.09     0.05   0.02  -0.02    -0.01  -0.02  -0.01
    37   1     0.04  -0.01   0.00     0.03   0.00   0.00     0.06  -0.02   0.00
    38   1    -0.03   0.09   0.03    -0.03   0.08   0.02    -0.06   0.13   0.03
    39   1    -0.06  -0.07   0.11     0.03   0.01  -0.01    -0.01  -0.01   0.01
    40   1    -0.12   0.02  -0.03     0.07   0.16   0.05    -0.04  -0.05  -0.02
    41   1     0.06  -0.15  -0.02     0.16   0.02  -0.03    -0.04  -0.03   0.00
    42   8     0.02   0.05  -0.01    -0.08   0.06  -0.02     0.03  -0.01   0.01
    43   1     0.08  -0.01  -0.18     0.12   0.11   0.53    -0.04  -0.04  -0.22
    44   1     0.08   0.17  -0.02    -0.02  -0.08  -0.02    -0.06  -0.22  -0.07
    45   1     0.13   0.07   0.01     0.11   0.01  -0.01     0.32   0.03  -0.01
    46   1     0.06   0.08   0.02     0.07   0.00  -0.01     0.25   0.06   0.01
                     49                     50                     51
                      A                      A                      A
 Frequencies --    637.4573               663.8623               710.7119
 Red. masses --      1.4258                 1.6615                 1.8824
 Frc consts  --      0.3414                 0.4314                 0.5602
 IR Inten    --     60.0101               118.5199                79.6397
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.05  -0.08     0.00   0.00   0.01     0.04   0.02  -0.08
     2   6     0.01  -0.01   0.01     0.00   0.00   0.00     0.01   0.03   0.01
     3   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.02   0.01   0.01
     4   1    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.05  -0.02   0.00
     5   1     0.02   0.00  -0.03    -0.01   0.00   0.01     0.04  -0.04  -0.05
     6   1     0.03   0.00  -0.02     0.00   0.00   0.00    -0.08   0.00   0.02
     7   6     0.01   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.02
     8   1     0.01   0.02   0.03     0.00   0.00   0.00     0.01  -0.02   0.05
     9   1     0.02   0.01   0.08     0.00   0.00   0.00     0.01   0.00  -0.02
    10   1     0.01   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.02
    11   6    -0.01   0.03  -0.01     0.00   0.00   0.01    -0.05   0.02  -0.11
    12   8     0.03  -0.07   0.03     0.00   0.01   0.00     0.02  -0.04   0.05
    13   7    -0.03   0.02  -0.07     0.00   0.01   0.00     0.07  -0.10   0.13
    14   1     0.09   0.23   0.22     0.02   0.01   0.00    -0.38  -0.39  -0.32
    15   1    -0.14  -0.30   0.05    -0.01   0.00   0.00     0.40   0.38  -0.07
    16  29     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    17   1     0.00   0.00   0.00     0.00   0.04  -0.04     0.00   0.01   0.00
    18   1     0.00   0.00   0.00     0.04   0.00   0.04     0.00  -0.01   0.00
    19   1     0.00   0.00   0.00     0.04   0.11   0.05     0.00   0.01   0.00
    20   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.05   0.01  -0.05    -0.01   0.00  -0.01
    22   1     0.00   0.00   0.00     0.08  -0.02  -0.02     0.01   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.02   0.00   0.04     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.05   0.01  -0.09     0.00   0.00  -0.01
    26   6     0.00   0.00   0.00    -0.01  -0.09   0.07     0.00   0.00   0.01
    27   1     0.00   0.00   0.00     0.03  -0.11   0.02     0.00  -0.01   0.00
    28   7    -0.01  -0.01   0.00     0.03   0.00   0.03     0.00   0.02  -0.01
    29   6     0.00   0.00   0.00     0.01  -0.05   0.05     0.01   0.00   0.02
    30   8     0.00   0.01   0.00    -0.06   0.09  -0.03     0.00   0.00  -0.01
    31   1     0.02   0.00   0.04     0.36   0.00   0.77     0.03   0.00   0.08
    32   1     0.00   0.00   0.00    -0.04   0.00   0.10    -0.01   0.00   0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.05   0.02  -0.02     0.00   0.01   0.02    -0.07  -0.03   0.03
    37   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    38   1     0.00   0.00  -0.01     0.01  -0.02  -0.02    -0.01   0.02   0.00
    39   1     0.03   0.01  -0.01     0.00   0.01  -0.01    -0.06  -0.03   0.02
    40   1     0.04   0.00   0.05     0.00   0.00   0.00    -0.01   0.03   0.01
    41   1     0.03   0.04  -0.08     0.00  -0.01   0.01     0.04   0.16  -0.08
    42   8    -0.02   0.00   0.08     0.00   0.00  -0.01    -0.04   0.05   0.06
    43   1    -0.37  -0.06  -0.76     0.03   0.00   0.05    -0.18   0.02  -0.28
    44   1     0.00   0.00   0.00    -0.08  -0.17   0.06     0.00  -0.04   0.00
    45   1     0.01   0.03   0.00     0.08   0.26   0.00    -0.06  -0.12   0.01
    46   1    -0.03  -0.02  -0.03     0.00  -0.09  -0.19     0.08   0.07   0.08
                     52                     53                     54
                      A                      A                      A
 Frequencies --    755.0311               762.9822               775.6741
 Red. masses --      2.0017                 3.5260                 2.1694
 Frc consts  --      0.6723                 1.2094                 0.7690
 IR Inten    --    175.7086                76.8345                86.8472
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.05   0.03   0.04    -0.01   0.00   0.00
     2   6     0.00  -0.01   0.00    -0.06  -0.12  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.06   0.00   0.02     0.00   0.00   0.00
     4   1     0.01   0.01   0.00    -0.01   0.09   0.04     0.00   0.00   0.00
     5   1    -0.01   0.01   0.01    -0.20   0.16   0.13     0.00   0.00   0.00
     6   1     0.02   0.00   0.00     0.15   0.02  -0.03     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.01  -0.02  -0.06     0.00   0.00   0.00
     8   1     0.00   0.01   0.00     0.03   0.08  -0.04     0.00   0.00   0.00
     9   1     0.00   0.00   0.01     0.05   0.03   0.14     0.00   0.00   0.00
    10   1     0.00   0.01  -0.01     0.01   0.11  -0.25     0.00   0.00   0.01
    11   6     0.01   0.01   0.02     0.11   0.21   0.14     0.00  -0.01   0.01
    12   8     0.00   0.00  -0.01     0.15  -0.10  -0.09    -0.01   0.01   0.00
    13   7    -0.01   0.01  -0.02     0.05  -0.09  -0.01    -0.01   0.02  -0.02
    14   1     0.06   0.07   0.06    -0.01  -0.09  -0.02     0.04   0.06   0.04
    15   1    -0.06  -0.07   0.01     0.01  -0.06  -0.02    -0.04  -0.05   0.01
    16  29     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    17   1    -0.02   0.02  -0.02     0.00   0.00   0.01     0.02   0.00   0.03
    18   1     0.01  -0.08   0.00     0.00   0.01   0.00    -0.03   0.03  -0.01
    19   1     0.01   0.00   0.01     0.00   0.00   0.00    -0.01  -0.02  -0.02
    20   6     0.00  -0.04  -0.02     0.00   0.01   0.00     0.01   0.03   0.01
    21   6    -0.03   0.01  -0.03     0.00   0.00   0.01     0.03  -0.01   0.03
    22   1     0.02   0.01   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    23   6    -0.02   0.01   0.01     0.00   0.00   0.00     0.03  -0.01  -0.02
    24   1     0.01   0.01   0.03     0.00   0.00  -0.01     0.01  -0.01  -0.04
    25   8    -0.07   0.01  -0.06     0.02   0.00   0.00     0.13  -0.05   0.00
    26   6     0.02   0.02   0.02     0.00   0.00   0.00    -0.04  -0.01  -0.01
    27   1     0.01  -0.08   0.00     0.00   0.01   0.00    -0.01   0.10   0.00
    28   7     0.01   0.03  -0.10    -0.01   0.01   0.00    -0.07   0.14  -0.05
    29   6     0.05   0.08   0.18    -0.01  -0.02  -0.02    -0.03  -0.13  -0.05
    30   8     0.06  -0.05  -0.07    -0.01   0.01   0.01    -0.10   0.06   0.03
    31   1    -0.20   0.08   0.35     0.05  -0.02  -0.04     0.41  -0.14  -0.12
    32   1    -0.05   0.02   0.07     0.01   0.00  -0.01     0.05  -0.02  -0.08
    33   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.00  -0.01     0.01   0.00   0.00     0.01  -0.01  -0.02
    37   1     0.04  -0.01   0.00     0.01   0.00   0.00     0.04  -0.02   0.00
    38   1    -0.04   0.09   0.04    -0.01   0.02   0.02    -0.04   0.09   0.04
    39   1     0.02   0.00   0.01     0.00   0.00   0.01     0.02   0.00   0.02
    40   1     0.00  -0.01   0.00     0.01  -0.12   0.01     0.00   0.00   0.00
    41   1     0.00  -0.03   0.01     0.03  -0.13   0.04    -0.01  -0.01   0.00
    42   8     0.00   0.00  -0.01    -0.18   0.06  -0.02     0.01  -0.01   0.00
    43   1     0.00   0.01   0.04    -0.54   0.27   0.39     0.04  -0.02   0.00
    44   1     0.03  -0.23  -0.03     0.00   0.02   0.00     0.02   0.03  -0.01
    45   1    -0.23  -0.56   0.01    -0.01   0.01   0.00    -0.31  -0.47   0.06
    46   1     0.28   0.24   0.36     0.00   0.01   0.00     0.27   0.35   0.39
                     55                     56                     57
                      A                      A                      A
 Frequencies --    857.7290               889.6992               922.6960
 Red. masses --      3.0885                 2.2646                 2.8327
 Frc consts  --      1.3388                 1.0562                 1.4209
 IR Inten    --      5.1025                 0.9347                 2.3940
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.01  -0.21     0.00   0.00   0.00     0.02   0.03  -0.03
     2   6    -0.05   0.08  -0.07     0.00   0.00   0.00     0.02  -0.01   0.01
     3   6     0.09  -0.01  -0.06     0.00   0.00   0.00    -0.02   0.00   0.02
     4   1     0.16  -0.13  -0.09     0.00   0.00   0.00    -0.06   0.03   0.03
     5   1     0.16  -0.12  -0.08     0.00   0.00   0.00    -0.02   0.02  -0.01
     6   1    -0.08  -0.02   0.03     0.00   0.00   0.00     0.00   0.00  -0.01
     7   6    -0.02  -0.02   0.21     0.00   0.00   0.00     0.00  -0.01  -0.03
     8   1     0.09  -0.08   0.44     0.00   0.00   0.01     0.00   0.05  -0.07
     9   1     0.08  -0.03   0.16     0.00   0.00   0.00     0.01   0.01   0.07
    10   1     0.07  -0.04   0.06     0.00   0.00   0.00    -0.01   0.05  -0.06
    11   6     0.06   0.02   0.22     0.00   0.00   0.00     0.00  -0.01   0.04
    12   8    -0.02   0.00  -0.06     0.00   0.00   0.00    -0.02   0.00   0.00
    13   7    -0.01   0.02   0.04     0.00   0.00   0.00    -0.01   0.00   0.00
    14   1    -0.17   0.01   0.02    -0.01  -0.01  -0.01    -0.10   0.01   0.01
    15   1     0.37   0.03   0.01     0.01   0.01   0.00     0.01  -0.01   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.27  -0.23   0.07    -0.10  -0.03   0.10
    18   1     0.00   0.00   0.00    -0.06   0.29  -0.06     0.10   0.44   0.07
    19   1     0.00   0.01   0.00    -0.06  -0.23  -0.11     0.11   0.20   0.01
    20   6     0.00   0.00   0.00     0.01   0.08   0.07    -0.05   0.16   0.05
    21   6     0.00   0.00   0.00     0.01  -0.06   0.09    -0.11  -0.12   0.06
    22   1     0.01   0.00   0.00    -0.22   0.05   0.09     0.04   0.08   0.00
    23   6     0.00   0.00   0.00     0.09  -0.04  -0.03     0.10  -0.08  -0.10
    24   1     0.00   0.00   0.00     0.06  -0.01  -0.22     0.36  -0.03  -0.34
    25   8     0.00   0.00   0.00     0.01  -0.02  -0.04    -0.04   0.03   0.03
    26   6     0.00   0.00   0.00    -0.08   0.03  -0.17    -0.07  -0.15   0.10
    27   1     0.00  -0.01   0.00    -0.03   0.32  -0.07     0.06  -0.11  -0.04
    28   7     0.00   0.00   0.00    -0.03   0.00   0.05     0.03   0.02  -0.03
    29   6     0.00   0.00  -0.01     0.03   0.00   0.19     0.02   0.05  -0.12
    30   8     0.00   0.00   0.00    -0.02   0.01  -0.05     0.08   0.02   0.01
    31   1     0.00   0.00   0.00     0.04  -0.02   0.04    -0.26   0.09   0.03
    32   1     0.00   0.00   0.01     0.17   0.00  -0.30     0.01   0.09  -0.03
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01  -0.01   0.00     0.00   0.01   0.01     0.00  -0.01  -0.01
    37   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.03  -0.01   0.00
    38   1     0.00   0.00   0.00     0.01  -0.03   0.00    -0.02   0.04   0.01
    39   1    -0.03  -0.02   0.02     0.00   0.00  -0.01     0.01   0.00   0.01
    40   1    -0.04   0.09   0.01     0.00   0.00   0.00     0.06   0.00   0.07
    41   1    -0.34  -0.30  -0.25    -0.01   0.00   0.00     0.02   0.03  -0.03
    42   8     0.00  -0.02  -0.05     0.00   0.00   0.00     0.01  -0.01  -0.01
    43   1     0.04  -0.01   0.07     0.00   0.00   0.00     0.07  -0.03  -0.01
    44   1     0.00   0.01   0.01    -0.20  -0.17  -0.19    -0.01  -0.12   0.10
    45   1     0.00   0.01   0.00     0.31   0.09  -0.02    -0.09  -0.06   0.00
    46   1     0.00  -0.01  -0.01    -0.19  -0.03   0.03     0.33   0.06  -0.02
                     58                     59                     60
                      A                      A                      A
 Frequencies --    924.1886               971.4872               972.2055
 Red. masses --      2.4684                 1.1871                 1.1446
 Frc consts  --      1.2422                 0.6601                 0.6374
 IR Inten    --      3.0180                 2.2624                 3.2915
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10   0.13  -0.13    -0.03  -0.04   0.01     0.00   0.00   0.00
     2   6     0.08  -0.05   0.05     0.03   0.00  -0.02     0.00   0.00   0.00
     3   6    -0.08   0.02   0.08    -0.01   0.07  -0.03     0.00   0.00   0.00
     4   1    -0.27   0.11   0.10     0.25  -0.25  -0.10     0.01  -0.01   0.00
     5   1    -0.06   0.07  -0.03     0.08  -0.18   0.08     0.00   0.00   0.00
     6   1    -0.01   0.02  -0.03    -0.38   0.05   0.29    -0.01   0.00   0.01
     7   6     0.02  -0.03  -0.11     0.04  -0.06   0.00     0.00   0.00   0.00
     8   1     0.00   0.19  -0.30    -0.06   0.21  -0.36     0.00   0.01  -0.01
     9   1     0.02   0.04   0.26    -0.08   0.01   0.43     0.00   0.00   0.01
    10   1    -0.05   0.19  -0.23    -0.11   0.16   0.05     0.00   0.00   0.00
    11   6     0.00  -0.04   0.15     0.00   0.01  -0.02     0.00   0.00   0.00
    12   8    -0.09  -0.02   0.00     0.02   0.01   0.00     0.00   0.00   0.00
    13   7    -0.03   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.40   0.04   0.03     0.08  -0.01  -0.02     0.00   0.00   0.00
    15   1     0.05  -0.03   0.02    -0.02   0.03   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.00  -0.02    -0.01   0.01   0.01     0.19  -0.30  -0.21
    18   1    -0.02  -0.09  -0.02     0.00  -0.01   0.00    -0.01   0.42  -0.08
    19   1    -0.02  -0.05   0.00     0.00   0.01   0.01     0.04  -0.40  -0.19
    20   6     0.01  -0.03  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.08
    21   6     0.03   0.02  -0.01     0.00   0.00   0.00    -0.01   0.01   0.01
    22   1    -0.01  -0.02   0.00    -0.01   0.01   0.01     0.33  -0.20  -0.26
    23   6    -0.02   0.02   0.02     0.00   0.00   0.00    -0.02   0.06  -0.04
    24   1    -0.08   0.01   0.07     0.01   0.00  -0.01    -0.16  -0.03   0.34
    25   8     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.03  -0.02     0.00   0.00   0.00    -0.01  -0.01   0.01
    27   1    -0.01   0.03   0.01     0.00   0.00   0.00     0.03   0.06  -0.18
    28   7    -0.01  -0.01   0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    29   6     0.00  -0.01   0.03     0.00   0.00   0.00     0.00   0.00  -0.01
    30   8    -0.02   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    31   1     0.05  -0.02  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    32   1     0.00  -0.02   0.00     0.00   0.00   0.00    -0.02  -0.14   0.15
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.25  -0.01   0.30    -0.20   0.04   0.32    -0.01   0.00   0.01
    41   1     0.08   0.11  -0.13    -0.08  -0.06   0.00     0.00   0.00   0.00
    42   8     0.04  -0.04  -0.03    -0.01   0.01   0.00     0.00   0.00   0.00
    43   1     0.26  -0.12  -0.05    -0.04   0.02   0.01     0.00   0.00   0.00
    44   1     0.00   0.02  -0.02     0.00   0.00   0.00    -0.01  -0.02   0.01
    45   1     0.03   0.02   0.00     0.00   0.00   0.00     0.02  -0.02  -0.01
    46   1    -0.07  -0.02   0.00     0.00   0.00   0.00     0.05   0.01   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1005.0257              1007.2702              1012.7190
 Red. masses --      1.4623                 1.4852                 2.0436
 Frc consts  --      0.8703                 0.8878                 1.2349
 IR Inten    --      3.0608                 1.6006                 0.4895
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.06   0.00     0.09   0.14   0.08
     2   6     0.00   0.00   0.00     0.02  -0.01  -0.09    -0.14   0.02  -0.01
     3   6     0.00   0.00   0.00    -0.11  -0.02  -0.05     0.06  -0.03  -0.11
     4   1    -0.02   0.00   0.00     0.34   0.03  -0.05     0.42  -0.16  -0.15
     5   1     0.01  -0.01  -0.01    -0.45   0.23   0.37    -0.05  -0.02   0.13
     6   1    -0.01   0.00  -0.01     0.18   0.05   0.12     0.05   0.00   0.10
     7   6     0.00   0.00   0.00     0.07   0.01   0.09    -0.09  -0.03   0.01
     8   1     0.00   0.00   0.00    -0.11  -0.05  -0.16     0.12   0.04   0.32
     9   1     0.00   0.00   0.00    -0.14  -0.03   0.00     0.15   0.02   0.16
    10   1     0.00   0.00  -0.01    -0.06  -0.11   0.48     0.06   0.12  -0.45
    11   6     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.02  -0.02   0.00
    12   8     0.00   0.00   0.00    -0.02  -0.01   0.01    -0.04  -0.01   0.02
    13   7     0.00   0.00   0.00     0.02  -0.02  -0.01     0.06  -0.04  -0.02
    14   1     0.00   0.00   0.00    -0.08   0.00   0.00    -0.09  -0.04  -0.02
    15   1     0.00   0.00   0.00    -0.01  -0.03   0.00    -0.16  -0.04  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.10  -0.21  -0.14     0.01  -0.01  -0.01     0.03   0.00  -0.01
    18   1    -0.17  -0.16  -0.09    -0.01  -0.01   0.00    -0.02  -0.05  -0.01
    19   1    -0.16  -0.05   0.01    -0.01   0.00   0.00    -0.02  -0.01   0.00
    20   6     0.08   0.09   0.02     0.00   0.00   0.00     0.01   0.00   0.00
    21   6     0.03  -0.08  -0.05     0.00   0.00   0.00     0.02   0.00  -0.01
    22   1     0.12   0.12   0.06     0.00   0.00   0.00    -0.03   0.00   0.02
    23   6    -0.11  -0.05   0.01     0.00   0.00   0.00    -0.01   0.01   0.02
    24   1     0.31   0.00  -0.09     0.00   0.00   0.00    -0.05   0.01   0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    26   6     0.00   0.02   0.01     0.00  -0.01   0.00    -0.02  -0.04  -0.01
    27   1    -0.08   0.55   0.10     0.00   0.03   0.01    -0.01   0.07   0.02
    28   7     0.02  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.01   0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    31   1     0.01   0.00   0.00    -0.01   0.00   0.00    -0.04   0.01   0.01
    32   1    -0.34   0.20   0.43    -0.01   0.00   0.01     0.01  -0.01  -0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    40   1     0.00   0.00   0.00     0.15  -0.01  -0.21    -0.09   0.05   0.18
    41   1     0.00  -0.01   0.00     0.04   0.08   0.00     0.22   0.28   0.10
    42   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.02  -0.02   0.00
    43   1     0.00   0.00   0.00     0.05  -0.03  -0.01     0.13  -0.07  -0.03
    44   1    -0.02   0.03   0.02    -0.01  -0.01   0.00    -0.05  -0.07  -0.01
    45   1    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.02   0.01   0.00
    46   1     0.00  -0.02  -0.02     0.01   0.00   0.00     0.05   0.01   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1017.0407              1107.0304              1108.2335
 Red. masses --      2.3923                 2.5781                 2.4128
 Frc consts  --      1.4580                 1.8615                 1.7459
 IR Inten    --      8.1174                79.2525               119.3565
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.02     0.25  -0.13  -0.04     0.00   0.00   0.00
     2   6    -0.03   0.00  -0.01    -0.04  -0.07   0.00     0.00   0.00   0.00
     3   6     0.01  -0.01  -0.03    -0.01   0.04  -0.04     0.00   0.00   0.00
     4   1     0.11  -0.03  -0.03     0.15  -0.15  -0.08     0.01   0.00   0.00
     5   1    -0.04   0.01   0.05     0.03  -0.10   0.05     0.00   0.00   0.00
     6   1     0.02   0.00   0.03    -0.19   0.03   0.13     0.00   0.00   0.00
     7   6    -0.02  -0.01   0.01    -0.01   0.04   0.01     0.00   0.00   0.00
     8   1     0.02   0.00   0.06    -0.02  -0.09   0.06     0.00   0.00   0.00
     9   1     0.03   0.00   0.03    -0.03   0.00  -0.18     0.00   0.00   0.00
    10   1     0.01   0.02  -0.07     0.03  -0.10   0.07     0.00   0.00   0.00
    11   6    -0.01   0.00   0.00     0.01  -0.01   0.02     0.00   0.00   0.00
    12   8    -0.01   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    13   7     0.01  -0.01   0.00    -0.15   0.11   0.05     0.00   0.00   0.00
    14   1    -0.02  -0.01   0.00    -0.25   0.17   0.11     0.00   0.00   0.00
    15   1    -0.03  -0.01   0.00     0.05   0.07   0.06     0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.11   0.00   0.04     0.00   0.00   0.00    -0.36   0.03   0.05
    18   1     0.09   0.25   0.05     0.00   0.00   0.00    -0.13  -0.17  -0.10
    19   1     0.09   0.06  -0.01     0.00   0.00   0.00    -0.14  -0.28  -0.05
    20   6    -0.07   0.01   0.01     0.00   0.00   0.00     0.07  -0.06   0.02
    21   6    -0.12  -0.02   0.03     0.00   0.00   0.00    -0.07   0.09   0.00
    22   1     0.20   0.04  -0.08     0.00   0.00   0.00    -0.10  -0.01   0.02
    23   6     0.02  -0.06  -0.10     0.00   0.00   0.00     0.07   0.00   0.00
    24   1     0.32  -0.03  -0.18     0.00   0.00   0.00    -0.06   0.01  -0.08
    25   8     0.04  -0.04  -0.02     0.00   0.00   0.00     0.03  -0.02   0.00
    26   6     0.12   0.21   0.03     0.00   0.00   0.00    -0.16   0.10   0.13
    27   1     0.05  -0.30  -0.08     0.00   0.00   0.00    -0.04   0.30   0.00
    28   7     0.05  -0.05  -0.03     0.00   0.00   0.00     0.16  -0.08  -0.09
    29   6    -0.02  -0.02   0.08     0.00   0.00   0.00    -0.01   0.00  -0.03
    30   8    -0.07  -0.03   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    31   1     0.20  -0.08  -0.03     0.00   0.00   0.00    -0.02  -0.01   0.01
    32   1    -0.13   0.11   0.18     0.00   0.00   0.00     0.16  -0.02  -0.23
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    39   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.01   0.03    -0.37  -0.12  -0.22     0.00   0.00   0.00
    41   1     0.06   0.06   0.02     0.60  -0.06   0.01     0.01   0.00   0.00
    42   8     0.00   0.00   0.00    -0.04   0.04   0.00     0.00   0.00   0.00
    43   1     0.03  -0.01  -0.01     0.06   0.00  -0.02     0.00   0.00   0.00
    44   1     0.30   0.42   0.06     0.00   0.00   0.00    -0.45   0.11   0.15
    45   1    -0.08  -0.04  -0.01     0.00   0.00   0.00    -0.29  -0.07  -0.01
    46   1    -0.25  -0.08   0.00     0.00   0.00   0.00     0.13  -0.13  -0.20
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1157.6399              1163.4822              1172.3629
 Red. masses --      2.0959                 1.7087                 1.5488
 Frc consts  --      1.6549                 1.3628                 1.2542
 IR Inten    --     27.5649                27.8218               171.1785
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.04  -0.04     0.00   0.00   0.00     0.00  -0.06  -0.02
     2   6    -0.12  -0.04   0.16     0.00  -0.01   0.00     0.00   0.11   0.09
     3   6     0.07  -0.02  -0.05     0.00   0.00   0.00    -0.02  -0.08  -0.05
     4   1     0.15  -0.09  -0.06    -0.01  -0.01   0.00     0.21   0.10  -0.03
     5   1     0.10  -0.09  -0.02     0.02  -0.01  -0.01    -0.25   0.17   0.15
     6   1     0.07  -0.03  -0.02    -0.02   0.00   0.00     0.33  -0.03  -0.03
     7   6     0.08   0.08  -0.08     0.00   0.00   0.00    -0.01  -0.02  -0.05
     8   1    -0.12  -0.07  -0.32     0.00  -0.01   0.00     0.03   0.10  -0.05
     9   1    -0.20   0.01  -0.32     0.00   0.00  -0.01     0.03   0.01   0.08
    10   1    -0.05  -0.10   0.37     0.00  -0.01   0.01    -0.04   0.11  -0.14
    11   6     0.01   0.02   0.07     0.00   0.00   0.00     0.01  -0.02  -0.02
    12   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    13   7     0.06  -0.02  -0.01     0.01   0.00   0.00    -0.09   0.00   0.02
    14   1    -0.19   0.03   0.03    -0.03   0.00   0.00     0.39   0.02   0.07
    15   1     0.25  -0.11   0.01    -0.03   0.00   0.00     0.49   0.09  -0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.00     0.12   0.32   0.23     0.01   0.02   0.01
    18   1     0.00   0.01   0.00    -0.02  -0.27  -0.01     0.00  -0.01   0.00
    19   1     0.00   0.00   0.00    -0.08  -0.04   0.04     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.04  -0.06  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.03   0.09   0.15     0.00   0.00   0.01
    22   1     0.00   0.00   0.00     0.33  -0.01  -0.18     0.02   0.00  -0.01
    23   6     0.00   0.00   0.00    -0.01  -0.01  -0.11     0.00   0.00  -0.01
    24   1     0.00   0.00   0.00     0.21  -0.03   0.01     0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.11  -0.02  -0.02    -0.01   0.00   0.00
    27   1     0.00   0.00   0.00    -0.04   0.07   0.12     0.00   0.00   0.01
    28   7     0.00   0.00   0.00    -0.02  -0.01  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.08   0.02   0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.12   0.02   0.20    -0.01   0.00   0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    37   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    39   1    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.02  -0.01   0.01
    40   1    -0.33  -0.05   0.21    -0.02  -0.01  -0.02     0.24   0.15   0.30
    41   1     0.36   0.18   0.04     0.00   0.01   0.00     0.16  -0.14   0.00
    42   8     0.03  -0.02  -0.01     0.00   0.00   0.00    -0.02   0.02   0.01
    43   1    -0.07   0.01   0.01     0.00   0.00   0.00     0.01   0.01  -0.01
    44   1     0.00   0.00   0.00     0.24  -0.05  -0.05     0.01  -0.01   0.00
    45   1     0.00   0.00   0.00     0.55   0.00  -0.11     0.03   0.00   0.00
    46   1     0.00   0.00   0.00     0.13   0.06   0.10     0.00   0.01   0.01
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1193.8879              1233.4588              1242.8457
 Red. masses --      2.5265                 1.7739                 1.3085
 Frc consts  --      2.1217                 1.5901                 1.1909
 IR Inten    --     82.2290                24.9589               116.1028
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.06  -0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.08  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.05   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.09  -0.03
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.08   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.18   0.03   0.08
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.04   0.01
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.08   0.06
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.13
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.08   0.05
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.05
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.05   0.01
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.71  -0.11  -0.03
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.13   0.21  -0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.50   0.13   0.07     0.23   0.21  -0.06     0.00   0.00   0.00
    18   1    -0.17  -0.05  -0.13     0.05   0.33   0.02     0.00   0.00   0.00
    19   1    -0.13  -0.44  -0.10     0.15  -0.28  -0.14     0.00   0.00   0.00
    20   6     0.08  -0.07   0.07    -0.07  -0.06   0.08     0.00   0.00   0.00
    21   6    -0.13   0.14  -0.03     0.11   0.13  -0.07     0.00   0.00   0.00
    22   1     0.01   0.05   0.01    -0.15   0.23   0.26     0.00   0.00   0.00
    23   6     0.02  -0.05  -0.04    -0.04  -0.11   0.04     0.00   0.00   0.00
    24   1     0.14  -0.01  -0.18     0.26  -0.02  -0.27     0.00   0.00   0.00
    25   8    -0.09   0.05   0.02     0.04  -0.01   0.00     0.00   0.00   0.00
    26   6     0.21  -0.08  -0.02    -0.03   0.01   0.01     0.00   0.00   0.00
    27   1    -0.01   0.29  -0.07     0.05  -0.21  -0.20     0.00   0.00   0.00
    28   7    -0.07   0.05   0.06    -0.01  -0.01  -0.01     0.00   0.00   0.00
    29   6     0.02  -0.06  -0.05    -0.02   0.02  -0.02     0.00   0.00   0.00
    30   8     0.03   0.00   0.00    -0.02  -0.01   0.01     0.00   0.00   0.00
    31   1     0.22  -0.04  -0.04    -0.16   0.04   0.03     0.01   0.00   0.00
    32   1    -0.04   0.10  -0.02    -0.17   0.24   0.09     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.08  -0.03
    41   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.46  -0.03
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.21  -0.09  -0.06
    44   1     0.11  -0.24  -0.04    -0.19  -0.17  -0.01     0.00  -0.01   0.00
    45   1    -0.19   0.09   0.08     0.17  -0.01  -0.05     0.00   0.00   0.00
    46   1     0.01   0.04   0.01     0.06   0.02   0.03    -0.01   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1244.2191              1260.4974              1265.7188
 Red. masses --      1.9598                 1.6264                 1.7305
 Frc consts  --      1.7875                 1.5225                 1.6334
 IR Inten    --    121.7185                41.0612               257.2660
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.02   0.03     0.02   0.04   0.04     0.00   0.00   0.00
     2   6     0.13  -0.09   0.03    -0.08   0.05  -0.10     0.00   0.00   0.00
     3   6    -0.05   0.07  -0.04     0.04  -0.01   0.06     0.00   0.00   0.00
     4   1     0.14  -0.12  -0.08    -0.22   0.07   0.08    -0.01   0.00   0.00
     5   1    -0.05  -0.08   0.15     0.14   0.02  -0.18     0.00   0.00   0.00
     6   1    -0.22   0.08   0.24    -0.01  -0.04  -0.17     0.00   0.00   0.00
     7   6    -0.07   0.04  -0.01     0.04  -0.08   0.02     0.00   0.00   0.00
     8   1     0.04  -0.08   0.26     0.01   0.10  -0.14     0.00   0.00   0.00
     9   1     0.13   0.02  -0.21    -0.08  -0.03   0.34     0.00   0.00   0.01
    10   1     0.08  -0.08  -0.17    -0.11   0.11   0.10     0.00   0.00   0.00
    11   6    -0.05   0.08  -0.01    -0.02   0.04   0.00     0.00   0.00   0.00
    12   8    -0.06  -0.01   0.02    -0.05  -0.01   0.02     0.00   0.00   0.00
    13   7    -0.03  -0.02  -0.02    -0.05  -0.02  -0.01     0.00   0.00   0.00
    14   1    -0.03   0.06   0.08     0.20   0.03   0.08    -0.01   0.01   0.01
    15   1     0.36  -0.07  -0.02     0.39   0.02  -0.04     0.02  -0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01   0.00     0.00   0.01   0.01     0.18   0.07   0.03
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.05   0.04
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.04  -0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.01   0.03
    22   1     0.00   0.00   0.00     0.01   0.00   0.00     0.04   0.05   0.02
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02  -0.01
    24   1     0.01   0.00   0.00     0.01   0.00   0.00     0.08  -0.01  -0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.15   0.03   0.02
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01  -0.04
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.10  -0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.08   0.04
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.02  -0.02
    31   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.68  -0.20  -0.12
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.04   0.07
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    37   1     0.01   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02   0.00
    39   1    -0.01  -0.01   0.01    -0.01  -0.01   0.01     0.00   0.00   0.00
    40   1     0.20  -0.09   0.00    -0.10   0.02  -0.38     0.00   0.00  -0.01
    41   1     0.11  -0.22   0.04     0.38   0.10   0.09     0.01   0.00   0.00
    42   8     0.13  -0.05  -0.03     0.07  -0.03  -0.02     0.00   0.00   0.00
    43   1    -0.50   0.18   0.13    -0.28   0.10   0.07    -0.01   0.00   0.00
    44   1     0.00  -0.02   0.00     0.00  -0.03  -0.01    -0.29   0.37   0.05
    45   1    -0.01  -0.01   0.00    -0.02  -0.01   0.01    -0.10   0.08   0.00
    46   1    -0.02   0.00   0.00    -0.05   0.00   0.00     0.31  -0.02  -0.10
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1269.2119              1287.2978              1293.2789
 Red. masses --      1.3820                 1.5149                 1.3416
 Frc consts  --      1.3117                 1.4791                 1.3221
 IR Inten    --    205.7807                65.4386                26.4097
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.10   0.04   0.07    -0.01   0.00   0.01
     2   6     0.00   0.00   0.01     0.04  -0.02  -0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.04   0.01     0.00   0.00   0.00
     4   1     0.01   0.00   0.00    -0.03  -0.05  -0.01     0.00   0.00   0.00
     5   1    -0.01   0.00   0.01     0.05  -0.04  -0.01     0.00   0.00   0.00
     6   1     0.01   0.00   0.00    -0.15   0.03   0.06    -0.01   0.00   0.01
     7   6     0.00   0.00   0.00    -0.02  -0.02   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.04   0.00   0.10     0.00   0.00   0.01
     9   1     0.00   0.00  -0.01     0.04   0.00   0.07     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.01   0.01  -0.04     0.00   0.00  -0.01
    11   6     0.00   0.00   0.00     0.02  -0.04  -0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.07   0.02  -0.02     0.01   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00  -0.04     0.00   0.00   0.00
    14   1    -0.01  -0.01  -0.01    -0.30   0.13   0.12    -0.05   0.01   0.01
    15   1    -0.04   0.00   0.00     0.50  -0.19  -0.01     0.04  -0.02   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06   0.15   0.15    -0.02   0.01   0.02     0.15  -0.03  -0.10
    18   1     0.02  -0.03   0.02     0.00  -0.01   0.00    -0.03   0.03  -0.03
    19   1     0.02   0.01   0.00     0.00   0.00   0.00    -0.02  -0.02   0.00
    20   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.00   0.01
    21   6     0.05   0.02   0.08     0.00   0.00   0.01    -0.03  -0.01  -0.04
    22   1     0.17   0.01  -0.07     0.02   0.00  -0.01    -0.10   0.01   0.06
    23   6    -0.03   0.00  -0.04     0.00   0.00   0.00     0.02  -0.01   0.03
    24   1     0.12  -0.01   0.04     0.01   0.00   0.01    -0.05   0.01  -0.05
    25   8     0.00   0.01   0.00     0.01   0.00   0.00    -0.06   0.00   0.02
    26   6    -0.02  -0.05  -0.07     0.01   0.00  -0.01    -0.06   0.03   0.08
    27   1     0.03  -0.11  -0.01     0.00   0.00   0.00     0.01   0.01  -0.01
    28   7     0.09   0.04   0.02     0.00   0.00   0.00     0.03   0.02  -0.03
    29   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.01  -0.03  -0.04
    30   8     0.01   0.01   0.00    -0.01   0.00   0.00     0.05   0.02   0.00
    31   1    -0.08   0.03   0.01    -0.05   0.02   0.01     0.35  -0.11  -0.04
    32   1    -0.09   0.00   0.13    -0.01   0.00   0.01     0.06   0.01  -0.09
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    37   1    -0.03   0.01   0.00    -0.01   0.00   0.00    -0.03   0.01   0.00
    38   1     0.01  -0.03  -0.01     0.00   0.00   0.00     0.01  -0.03   0.00
    39   1     0.00   0.00  -0.01    -0.02  -0.01   0.01     0.00   0.00   0.00
    40   1    -0.01   0.00   0.02     0.22  -0.03  -0.18     0.02   0.00  -0.01
    41   1    -0.03   0.00  -0.01     0.31  -0.11   0.13     0.03  -0.01   0.01
    42   8     0.00   0.00   0.00    -0.09   0.01   0.03    -0.01   0.00   0.00
    43   1     0.01   0.00   0.00     0.47  -0.19  -0.12     0.06  -0.02  -0.01
    44   1    -0.22  -0.20  -0.08    -0.04   0.03   0.00     0.32  -0.32  -0.02
    45   1    -0.56  -0.14   0.14    -0.05   0.02   0.01     0.31  -0.23  -0.06
    46   1    -0.59  -0.08  -0.07     0.05  -0.01  -0.02    -0.60   0.04   0.19
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1342.2177              1346.1746              1397.8995
 Red. masses --      1.3833                 1.6258                 1.4031
 Frc consts  --      1.4683                 1.7359                 1.6154
 IR Inten    --     21.8893                 2.0713                 1.2568
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.12  -0.10  -0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.10   0.05   0.04     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03   0.00  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.09   0.04  -0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.04   0.00   0.02     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.04   0.02   0.07     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.04  -0.05  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.06   0.11   0.05     0.00   0.00   0.00
     9   1    -0.01   0.00  -0.01     0.14  -0.01   0.13     0.00   0.00   0.00
    10   1     0.00   0.00   0.01     0.00   0.04  -0.16     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.04  -0.03   0.06     0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.04   0.02   0.02     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.03  -0.07  -0.09     0.00   0.00   0.00
    15   1     0.01   0.00   0.00    -0.30   0.00   0.04     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.35   0.21  -0.07     0.02   0.01   0.00    -0.35   0.67   0.45
    18   1    -0.09   0.04  -0.07     0.00   0.00   0.00    -0.03   0.20  -0.03
    19   1    -0.03  -0.11  -0.01     0.00  -0.01   0.00     0.07  -0.07  -0.01
    20   6     0.03  -0.01   0.04     0.00   0.00   0.00     0.00  -0.01   0.06
    21   6    -0.06   0.02  -0.06     0.00   0.00   0.00     0.07  -0.12  -0.09
    22   1    -0.07  -0.01   0.06     0.00   0.00   0.00    -0.01  -0.05  -0.08
    23   6     0.02  -0.01   0.04     0.00   0.00   0.00    -0.02   0.05  -0.03
    24   1    -0.02   0.02  -0.12     0.00   0.00  -0.01    -0.10   0.00   0.17
    25   8     0.01   0.02  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6    -0.07  -0.09  -0.04     0.00   0.00   0.00    -0.02   0.01   0.02
    27   1     0.02   0.10  -0.06     0.00   0.00   0.00     0.00   0.15  -0.12
    28   7     0.03   0.02   0.02     0.00   0.00   0.00     0.00   0.00  -0.01
    29   6     0.03  -0.04   0.06     0.00   0.00   0.00    -0.01   0.02   0.01
    30   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    31   1    -0.22   0.08   0.02    -0.01   0.00   0.00     0.07  -0.03  -0.01
    32   1     0.06   0.03  -0.12     0.00   0.00  -0.01    -0.05  -0.08   0.15
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.02    -0.02   0.00  -0.38     0.00   0.00   0.00
    41   1    -0.02  -0.02   0.00     0.46   0.59   0.04     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.02  -0.01     0.00   0.00   0.00
    43   1     0.01   0.00   0.00    -0.15   0.08   0.02     0.00   0.00   0.00
    44   1     0.50   0.59   0.03     0.02   0.03   0.00     0.07   0.06   0.02
    45   1    -0.19  -0.03   0.06    -0.01   0.00   0.00     0.06  -0.02  -0.02
    46   1    -0.08  -0.03  -0.07    -0.01   0.00   0.00    -0.03   0.01   0.02
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1415.1547              1416.6792              1435.2958
 Red. masses --      1.5039                 1.3577                 1.3231
 Frc consts  --      1.7745                 1.6055                 1.6060
 IR Inten    --     18.3861                20.4395                 5.8096
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03  -0.02     0.01  -0.01  -0.02     0.00   0.00   0.00
     2   6    -0.01   0.02   0.16    -0.12  -0.01   0.04     0.00   0.00   0.00
     3   6     0.00   0.01  -0.04     0.00   0.07   0.00     0.00   0.00   0.00
     4   1     0.09  -0.02  -0.05     0.10  -0.19  -0.06     0.00   0.00   0.00
     5   1     0.01  -0.09   0.07     0.16  -0.17  -0.05     0.00   0.00  -0.01
     6   1     0.03   0.03   0.11    -0.03   0.05  -0.03     0.00   0.00   0.00
     7   6     0.01  -0.06   0.00     0.03   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.17  -0.19    -0.04  -0.04  -0.08     0.00   0.00   0.00
     9   1    -0.01  -0.06  -0.04    -0.11  -0.01   0.01     0.00   0.00   0.00
    10   1    -0.05   0.16  -0.15    -0.02   0.05   0.01     0.00   0.00   0.00
    11   6    -0.04   0.09  -0.01     0.03  -0.08  -0.01    -0.01   0.01   0.00
    12   8     0.01  -0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    13   7     0.00  -0.01   0.00     0.01   0.01   0.02     0.00   0.00   0.01
    14   1     0.06  -0.01   0.01    -0.01  -0.02  -0.03     0.02  -0.01  -0.01
    15   1    -0.01   0.03  -0.01    -0.17   0.03   0.02    -0.03   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.57   0.35   0.05
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.02  -0.07
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14  -0.06   0.03
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.01   0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.10  -0.06   0.01
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10  -0.10  -0.02
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.01   0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02  -0.07
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.02   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.05
    28   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01  -0.03
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.04  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.05   0.02
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.07   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.08  -0.10  -0.75     0.83   0.00  -0.16     0.01   0.00   0.01
    41   1    -0.30  -0.19  -0.07     0.07  -0.13  -0.01     0.05  -0.04   0.00
    42   8     0.00  -0.04   0.00     0.00   0.04   0.00     0.00   0.00   0.00
    43   1     0.25  -0.13  -0.06    -0.23   0.12   0.05     0.03  -0.01  -0.01
    44   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.60   0.03   0.06
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.18  -0.03  -0.06
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.05   0.10
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1438.2082              1445.6453              1458.8504
 Red. masses --      1.3970                 1.6653                 1.2612
 Frc consts  --      1.7025                 2.0506                 1.5814
 IR Inten    --     59.5900                63.6078                 7.1976
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.03   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.01   0.05  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.04  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.03  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.03  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   6    -0.06   0.12  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.23  -0.15  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.40   0.12   0.05     0.01   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04  -0.03  -0.01     0.44   0.21  -0.01    -0.01   0.09   0.05
    18   1     0.01   0.00   0.01    -0.05   0.05  -0.06    -0.10  -0.30   0.07
    19   1     0.01   0.00   0.00    -0.06   0.01   0.05    -0.05  -0.31  -0.20
    20   6     0.00   0.00   0.00     0.02  -0.01   0.01     0.00   0.09   0.02
    21   6     0.01   0.01   0.00    -0.07  -0.02   0.01     0.01  -0.03  -0.02
    22   1     0.01   0.01   0.00    -0.09   0.01   0.04     0.38  -0.21  -0.18
    23   6     0.00   0.00   0.00     0.03  -0.01   0.00    -0.08   0.03   0.08
    24   1     0.00   0.00   0.01    -0.10  -0.01  -0.01     0.31   0.11  -0.28
    25   8     0.00   0.00   0.00     0.02  -0.07   0.00     0.00  -0.01   0.00
    26   6    -0.01   0.00   0.00    -0.02   0.03  -0.05    -0.01   0.02   0.00
    27   1     0.00   0.00   0.00    -0.01   0.08   0.01     0.12  -0.30  -0.02
    28   7     0.00   0.00   0.00     0.01  -0.02   0.05     0.00  -0.01   0.00
    29   6     0.00   0.01   0.00    -0.09   0.17   0.00    -0.01   0.02   0.00
    30   8     0.00   0.00   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    31   1     0.02  -0.01   0.00     0.40  -0.16  -0.06     0.06  -0.03  -0.01
    32   1     0.00   0.01   0.00     0.00   0.06   0.02     0.16  -0.15  -0.38
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.01   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    37   1     0.01   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    39   1     0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.13   0.03   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.58  -0.44   0.01    -0.01   0.01   0.00     0.00   0.00   0.00
    42   8     0.01  -0.05   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.28  -0.15  -0.07    -0.01   0.00   0.00     0.00   0.00   0.00
    44   1     0.05   0.00  -0.01     0.22  -0.38  -0.16     0.04  -0.07  -0.02
    45   1    -0.02   0.00   0.01    -0.32   0.12   0.10     0.00   0.03   0.00
    46   1     0.02  -0.01  -0.01     0.29  -0.08  -0.17     0.08  -0.01  -0.02
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1462.7194              1474.7346              1481.5350
 Red. masses --      1.2726                 1.2588                 1.2414
 Frc consts  --      1.6043                 1.6130                 1.6055
 IR Inten    --     18.4508                11.5475                 6.8008
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.01     0.00   0.00   0.00     0.01   0.01   0.00
     2   6     0.03  -0.01  -0.03     0.00   0.00   0.00     0.01   0.00   0.02
     3   6    -0.10   0.03   0.06     0.00   0.00   0.00    -0.07   0.02   0.02
     4   1     0.43  -0.16  -0.01     0.00   0.00   0.00     0.28  -0.09  -0.01
     5   1     0.25  -0.23  -0.32     0.00   0.00   0.00     0.17  -0.20  -0.18
     6   1     0.41   0.05  -0.27     0.00   0.00   0.00     0.30   0.05  -0.11
     7   6     0.00  -0.01   0.08     0.00   0.00   0.00    -0.01   0.02  -0.12
     8   1    -0.13   0.12  -0.24     0.00   0.00   0.00     0.19  -0.16   0.37
     9   1     0.02  -0.07  -0.32     0.00   0.00   0.00     0.07   0.13   0.48
    10   1     0.09   0.10  -0.25     0.00   0.00   0.00    -0.11  -0.23   0.38
    11   6     0.01  -0.01   0.00     0.00   0.00   0.00    -0.01   0.02  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.02   0.03     0.00   0.00   0.00     0.03  -0.02  -0.02
    15   1     0.08   0.00  -0.01     0.00   0.00   0.00    -0.02   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.05   0.02   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.12   0.39  -0.08     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.13   0.39   0.24     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.11  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.30  -0.13  -0.11     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.06   0.01   0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.23   0.07  -0.21     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.04  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.15   0.42  -0.04     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.02  -0.04  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.07   0.03   0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.11  -0.08  -0.30     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.14   0.00   0.07     0.00   0.00   0.00    -0.07  -0.02  -0.07
    41   1    -0.01   0.02   0.01     0.00   0.00   0.00    -0.06  -0.06  -0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    43   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.05  -0.03  -0.01
    44   1     0.00   0.00   0.00     0.03  -0.16  -0.04     0.00   0.00   0.00
    45   1     0.00   0.00   0.00    -0.07   0.04   0.02     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.06  -0.01  -0.01     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1498.7830              1524.3515              1531.1806
 Red. masses --      1.9701                 1.8672                 1.0414
 Frc consts  --      2.6074                 2.5563                 1.4385
 IR Inten    --    130.2907                88.1935                 0.7154
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03  -0.16   0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.04   0.01  -0.02    -0.01   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.01   0.02     0.02   0.03   0.01
     4   1     0.00   0.00   0.00     0.15  -0.15  -0.02    -0.21  -0.41  -0.07
     5   1     0.00   0.00   0.00    -0.02   0.16  -0.11    -0.08  -0.07   0.30
     6   1     0.00   0.00   0.00    -0.15  -0.04  -0.22     0.08  -0.01  -0.31
     7   6     0.00   0.00   0.00     0.02   0.00   0.00    -0.03  -0.03  -0.01
     8   1     0.00   0.00   0.00     0.03  -0.05   0.08     0.21   0.48   0.04
     9   1     0.00   0.00   0.00    -0.17  -0.02  -0.05     0.38  -0.02  -0.21
    10   1     0.00   0.00   0.00    -0.07   0.13   0.01    -0.17   0.00   0.28
    11   6     0.00   0.00   0.00    -0.09   0.18   0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.02  -0.02  -0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.02  -0.03     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.20   0.06   0.01     0.01  -0.01  -0.02
    15   1    -0.01   0.00   0.00     0.12  -0.12   0.01    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.14   0.10   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00  -0.11   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.02  -0.12  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.01   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.25  -0.04   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.03   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.06  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.03   0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.05   0.15  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.03  -0.11   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.01  -0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.11  -0.18  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.03   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.31   0.13   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.03  -0.09   0.21     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.01   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    37   1     0.01   0.00   0.00     0.04   0.01   0.01     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.00  -0.01   0.03     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.39   0.04   0.17     0.00   0.01   0.05
    41   1     0.01  -0.01   0.00    -0.22   0.57   0.02     0.01  -0.01   0.00
    42   8     0.00   0.00   0.00     0.03  -0.06   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.23  -0.13  -0.06     0.00   0.00   0.00
    44   1     0.32  -0.51  -0.18     0.00  -0.01   0.00     0.00   0.00   0.00
    45   1    -0.23   0.15   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.30  -0.06  -0.11     0.01   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1534.7295              1543.7937              1543.9725
 Red. masses --      1.0606                 1.0592                 1.0470
 Frc consts  --      1.4718                 1.4873                 1.4706
 IR Inten    --      1.6094                 4.8148                 3.3244
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.02   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02  -0.01   0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.03   0.03     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.38   0.11   0.03     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.07   0.44  -0.38     0.00  -0.01   0.00
     6   1     0.00   0.00   0.00    -0.42  -0.09  -0.12     0.01   0.00   0.00
     7   6     0.00   0.00   0.00    -0.03   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01   0.21  -0.14     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.38   0.04   0.00    -0.01   0.00   0.00
    10   1     0.00   0.00   0.00     0.06  -0.24   0.11     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.01   0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01   0.02  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.04  -0.02     0.00   0.00   0.00     0.01   0.08   0.04
    18   1     0.17  -0.23   0.23     0.00   0.00   0.00     0.35   0.02   0.26
    19   1     0.45  -0.02  -0.17     0.00   0.00   0.00     0.05  -0.20  -0.16
    20   6    -0.04   0.00   0.00     0.00   0.00   0.00    -0.02   0.01  -0.03
    21   6    -0.01   0.02   0.01     0.00   0.00   0.00    -0.01  -0.02  -0.01
    22   1    -0.27  -0.41  -0.18     0.00   0.00   0.00     0.31   0.00  -0.04
    23   6     0.02   0.03   0.01     0.00   0.00   0.00     0.02  -0.03   0.02
    24   1    -0.01   0.09  -0.36    -0.01   0.00   0.00    -0.44  -0.01  -0.12
    25   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    26   6     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    27   1    -0.07   0.26  -0.15     0.00   0.00   0.00    -0.13   0.12   0.33
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.02   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.04  -0.02  -0.01     0.00   0.00   0.00    -0.03   0.01   0.01
    32   1    -0.04  -0.13   0.31     0.00   0.01   0.00    -0.11   0.50  -0.14
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.04  -0.03  -0.07     0.00   0.00   0.00
    41   1     0.00   0.00   0.00    -0.05  -0.05  -0.01     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.04   0.02   0.01     0.00   0.00   0.00
    44   1    -0.02   0.04   0.01     0.00   0.00   0.00    -0.01  -0.02   0.00
    45   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.02   0.02   0.00
    46   1    -0.04   0.00   0.01     0.00   0.00   0.00    -0.02   0.01   0.02
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1549.4647              1553.0911              1558.8831
 Red. masses --      1.0637                 1.0468                 1.1143
 Frc consts  --      1.5046                 1.4876                 1.5955
 IR Inten    --      6.4608                17.7585                 3.3909
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.00     0.01  -0.04   0.01
     2   6     0.00   0.00   0.00    -0.02  -0.03  -0.02    -0.05   0.01  -0.02
     3   6     0.00   0.00   0.00    -0.02  -0.02  -0.02     0.00   0.00  -0.03
     4   1     0.00   0.00   0.00     0.08   0.43   0.08    -0.17   0.23   0.03
     5   1     0.00   0.00   0.00     0.14  -0.10  -0.22     0.13  -0.28   0.06
     6   1     0.00   0.00   0.00     0.04   0.05   0.41     0.22   0.07   0.33
     7   6     0.00   0.00   0.00     0.01  -0.03  -0.01    -0.03   0.02   0.02
     8   1     0.00   0.00   0.00     0.26   0.33   0.20    -0.17   0.10  -0.31
     9   1     0.00   0.00   0.00    -0.01  -0.07  -0.29     0.45   0.07   0.11
    10   1     0.00   0.00   0.00    -0.29   0.28   0.23     0.23  -0.43   0.02
    11   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    14   1     0.00   0.00   0.00     0.00  -0.02  -0.03    -0.05   0.03   0.03
    15   1     0.00   0.00   0.00    -0.02  -0.02   0.01     0.05  -0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.10   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.13  -0.35   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.48   0.11  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.02   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.04  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.20   0.32   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.06  -0.08   0.28     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.05   0.19  -0.47     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.04   0.14  -0.24     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.08  -0.02   0.08     0.15   0.03   0.06
    41   1     0.00   0.00   0.00     0.01   0.02   0.00    -0.03   0.11   0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.03  -0.02
    44   1    -0.05  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.03   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1563.4641              1660.2381              1675.2520
 Red. masses --      1.0484                 1.0881                 1.0915
 Frc consts  --      1.5098                 1.7671                 1.8048
 IR Inten    --     22.5107                98.2114               154.4613
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.01  -0.02   0.01    -0.01  -0.01   0.00
    12   8     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.01   0.02     0.00   0.02   0.03
    15   1     0.00   0.00   0.00     0.00   0.02  -0.01     0.00   0.03  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07   0.06  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.38   0.02   0.28     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.09  -0.20  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.03   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.13   0.25   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.02   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.38  -0.05   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.15   0.18   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    29   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.14  -0.36  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.04   0.02  -0.05     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.07
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00  -0.01  -0.02    -0.01   0.46   0.53
    37   1     0.00   0.00   0.00     0.64   0.09   0.21     0.02   0.00   0.01
    38   1     0.00   0.00   0.00     0.06  -0.42   0.59     0.00  -0.02   0.01
    39   1     0.00   0.00   0.00    -0.01   0.01  -0.02     0.36  -0.32   0.52
    40   1     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.01   0.00   0.00
    41   1     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.02   0.01   0.00    -0.01   0.01   0.00
    44   1     0.01   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1    -0.02   0.01   0.00    -0.02   0.05   0.00     0.00   0.00   0.00
    46   1    -0.03   0.01   0.02    -0.02   0.02   0.05     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1696.5444              1731.2504              1808.5305
 Red. masses --      1.0888                 1.0978                 8.9074
 Frc consts  --      1.8465                 1.9386                17.1653
 IR Inten    --     94.1581                68.8418               895.1851
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.03   0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.02   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   6    -0.02   0.00   0.01     0.00   0.00   0.00     0.05   0.02  -0.02
    12   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.01
    13   7     0.03  -0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.12   0.39   0.56     0.00   0.00   0.00    -0.01   0.01   0.01
    15   1    -0.13   0.66  -0.24     0.00   0.00   0.00    -0.01   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    18   1     0.00   0.00   0.00     0.03   0.01   0.02    -0.01  -0.01  -0.01
    19   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.01   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01   0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.01   0.01
    26   6     0.00   0.00   0.00     0.01   0.01   0.01    -0.04  -0.07   0.01
    27   1     0.00   0.00   0.00    -0.01   0.01   0.03     0.00   0.01  -0.01
    28   7     0.00   0.00   0.00    -0.03   0.05   0.04     0.01   0.00  -0.02
    29   6     0.00   0.00   0.00     0.03   0.01   0.00     0.60   0.30  -0.12
    30   8     0.00   0.00   0.00    -0.02  -0.01   0.00    -0.37  -0.17   0.07
    31   1     0.00   0.00   0.00     0.01   0.00   0.00     0.40  -0.14  -0.06
    32   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.02  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01  -0.03  -0.02     0.00   0.00   0.00     0.00  -0.02  -0.01
    37   1    -0.02   0.00  -0.01     0.05   0.00   0.02     0.00   0.00   0.00
    38   1     0.00   0.02  -0.02     0.01  -0.04   0.04     0.00  -0.01   0.00
    39   1    -0.02   0.01  -0.02     0.00   0.00   0.00    -0.02   0.03  -0.04
    40   1     0.01   0.00   0.02     0.00   0.00   0.00     0.01   0.00   0.00
    41   1     0.03   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02  -0.01
    44   1     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.05   0.01
    45   1     0.00   0.00   0.00     0.21  -0.64   0.05    -0.06   0.21  -0.02
    46   1     0.00   0.00   0.00     0.07  -0.24  -0.68    -0.13   0.11   0.27
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1813.8494              3109.5979              3110.5749
 Red. masses --      8.8292                 1.0411                 1.0381
 Frc consts  --     17.1149                 5.9311                 5.9179
 IR Inten    --    675.8238                22.6382                36.8794
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.07   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
     4   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.03  -0.14
     5   1     0.00   0.01  -0.02     0.00   0.00   0.00     0.11   0.07   0.05
     6   1    -0.04   0.00   0.01     0.00   0.00   0.00     0.01  -0.08   0.01
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.05
     8   1     0.01   0.01   0.00     0.00   0.00   0.00     0.51  -0.21  -0.29
     9   1    -0.01  -0.01  -0.03     0.00   0.00   0.00    -0.06   0.59  -0.09
    10   1    -0.02   0.01   0.02     0.00   0.00   0.00    -0.34  -0.20  -0.16
    11   6     0.61   0.23  -0.21     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.37  -0.13   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.12   0.12   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.02   0.13  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.21  -0.08  -0.26     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.17  -0.29   0.49     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.04  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.10   0.25  -0.42     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.02  -0.01   0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00  -0.19  -0.03     0.00   0.00   0.00
    25   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.34  -0.10  -0.09     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.05  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.03   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.03   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.28   0.09   0.11     0.00   0.00   0.00
    33   8    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.03   0.08   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.14   0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.04  -0.13   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.06  -0.04   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.07  -0.01   0.03     0.00   0.00   0.00     0.00  -0.12   0.02
    41   1    -0.03  -0.05   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    42   8    -0.07   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.37  -0.17  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    45   1     0.01  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1    -0.02  -0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3111.7382              3115.0393              3118.8860
 Red. masses --      1.0591                 1.0797                 1.0669
 Frc consts  --      6.0421                 6.1727                 6.1148
 IR Inten    --     11.9948                21.5915                52.6330
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.08   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01  -0.04   0.22     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.16  -0.10  -0.08     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.01   0.05  -0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.16  -0.06  -0.09     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.11  -0.06  -0.05     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.13  -0.26   0.47     0.00   0.00   0.00     0.17  -0.34   0.63
    18   1    -0.11   0.05   0.15     0.00   0.00   0.00     0.13  -0.05  -0.17
    19   1    -0.13   0.22  -0.37     0.00   0.00   0.00     0.06  -0.10   0.17
    20   6     0.00  -0.03   0.01     0.00   0.00   0.00     0.00   0.02   0.00
    21   6    -0.01   0.02  -0.04     0.00   0.00   0.00    -0.01   0.03  -0.05
    22   1    -0.11   0.27  -0.47     0.00   0.00   0.00     0.07  -0.16   0.27
    23   6    -0.01  -0.01   0.03     0.00   0.00   0.00     0.02   0.01  -0.02
    24   1     0.01  -0.17  -0.03     0.00   0.00   0.00     0.00   0.18   0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.02
    27   1     0.18   0.05   0.05     0.00   0.00   0.00    -0.20  -0.06  -0.05
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.23   0.07   0.09     0.00   0.00   0.00    -0.27  -0.09  -0.11
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.03   0.91  -0.11     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.01   0.02  -0.11     0.00   0.00   0.00    -0.02   0.05  -0.27
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3121.0769              3141.6914              3170.9154
 Red. masses --      1.0422                 1.0834                 1.0849
 Frc consts  --      5.9814                 6.3002                 6.4268
 IR Inten    --     26.6289                 6.1384                 0.7444
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.08
     2   6     0.00   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.04   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.01
     4   1     0.03  -0.12   0.61     0.00   0.00   0.00     0.00   0.01  -0.04
     5   1    -0.42  -0.26  -0.21     0.00   0.00   0.00    -0.05  -0.03  -0.02
     6   1    -0.05   0.43  -0.06     0.00   0.00   0.00     0.00   0.02   0.00
     7   6     0.00  -0.01   0.01     0.00   0.00   0.00    -0.01   0.01   0.00
     8   1     0.07  -0.03  -0.04     0.00   0.00   0.00     0.12  -0.05  -0.07
     9   1    -0.01   0.14  -0.02     0.00   0.00   0.00     0.01  -0.09   0.02
    10   1    -0.04  -0.02  -0.02     0.00   0.00   0.00     0.05   0.03   0.03
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.07   0.13  -0.24     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.04   0.02   0.05     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.01  -0.01   0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00  -0.03  -0.01     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01  -0.01   0.08     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.05   0.01   0.01     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.08   0.03   0.03     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01  -0.30   0.04     0.00   0.00   0.00     0.00  -0.05   0.01
    41   1     0.01   0.00  -0.03     0.00   0.00   0.00    -0.13  -0.03   0.97
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00    -0.09   0.18  -0.93     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3171.8710              3173.6436              3181.2680
 Red. masses --      1.1015                 1.0995                 1.0984
 Frc consts  --      6.5291                 6.5249                 6.5498
 IR Inten    --     52.8533                10.5336                85.8573
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.07  -0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.58   0.23   0.34     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.04   0.62  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.16  -0.11  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01  -0.02   0.04     0.05  -0.09   0.17
    18   1     0.00   0.00   0.00     0.11  -0.04  -0.12    -0.21   0.09   0.25
    19   1     0.00   0.00   0.00    -0.09   0.16  -0.26     0.14  -0.27   0.43
    20   6     0.00   0.00   0.00     0.03   0.00   0.04    -0.04   0.00  -0.07
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.02
    22   1     0.00   0.00   0.00     0.08  -0.24   0.40     0.05  -0.14   0.23
    23   6     0.00   0.00   0.00    -0.06   0.01  -0.05    -0.03   0.01  -0.03
    24   1     0.00   0.00   0.00    -0.01  -0.11  -0.03     0.00  -0.06  -0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.34  -0.10  -0.08     0.53   0.16   0.12
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.63   0.22   0.23     0.36   0.12   0.13
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.11  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    41   1    -0.02  -0.01   0.19     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.03     0.01  -0.01   0.04
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3181.2937              3188.0564              3193.4046
 Red. masses --      1.1025                 1.1014                 1.1022
 Frc consts  --      6.5741                 6.5957                 6.6226
 IR Inten    --     36.9977                42.0738                48.7510
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     3   6    -0.05  -0.01  -0.08    -0.01   0.01  -0.01     0.00   0.00   0.00
     4   1     0.02  -0.14   0.64     0.00  -0.02   0.11     0.00   0.00   0.00
     5   1     0.57   0.35   0.27     0.08   0.05   0.03     0.00   0.00   0.00
     6   1     0.00  -0.05  -0.01     0.01  -0.09   0.01     0.00   0.00   0.00
     7   6     0.01   0.01   0.00    -0.06  -0.06  -0.02     0.00   0.00   0.00
     8   1    -0.02   0.01   0.01     0.12  -0.07  -0.08     0.00   0.00   0.00
     9   1     0.01  -0.07   0.01    -0.05   0.44  -0.08     0.00   0.00   0.00
    10   1    -0.10  -0.06  -0.05     0.68   0.39   0.34     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.03
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.48   0.21   0.61
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.06   0.09
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.00  -0.05
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.53  -0.16  -0.14
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00  -0.01   0.00     0.00   0.08  -0.01     0.00   0.00   0.00
    41   1    -0.01   0.00   0.09     0.00   0.00  -0.02     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3208.8485              3228.5906              3506.2102
 Red. masses --      1.1008                 1.0974                 1.0639
 Frc consts  --      6.6780                 6.7398                 7.7058
 IR Inten    --     32.5240                19.5859               385.4472
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01  -0.09   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.01   0.04  -0.27     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.26   0.14   0.13     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.12   0.88  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.05   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.04   0.08  -0.16     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.09  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.04   0.92   0.18     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.06   0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.24   0.07   0.09     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.11  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.01   0.27
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.88  -0.37
                    124                    125                    126
                      A                      A                      A
 Frequencies --   3605.3697              3633.8160              3671.8973
 Red. masses --      1.0527                 1.0832                 1.0921
 Frc consts  --      8.0623                 8.4269                 8.6754
 IR Inten    --     35.3377                82.9442                64.1031
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.05  -0.03     0.00   0.00   0.00     0.00  -0.03   0.07
    14   1     0.02   0.47  -0.37     0.00   0.00   0.00     0.04   0.65  -0.47
    15   1     0.04   0.24   0.76     0.00   0.00   0.00    -0.04  -0.20  -0.56
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01   0.01  -0.07     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.17   0.08   0.95     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.02  -0.24   0.08     0.00   0.00   0.00
                    127                    128                    129
                      A                      A                      A
 Frequencies --   3890.3826              3890.9227              3901.7144
 Red. masses --      1.0651                 1.0652                 1.0518
 Frc consts  --      9.4981                 9.5013                 9.4343
 IR Inten    --    235.0051               185.7038               301.9467
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.01  -0.06   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.02  -0.08   0.01     0.24   0.96  -0.08     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.05   0.00  -0.02
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01  -0.03   0.03     0.00   0.00   0.00    -0.09  -0.23   0.27
    38   1     0.11   0.04   0.01     0.01   0.00   0.00     0.87   0.29   0.07
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.02   0.06  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    43   1    -0.29  -0.92   0.19    -0.02  -0.07   0.02     0.03   0.12  -0.02
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.01
                    130                    131                    132
                      A                      A                      A
 Frequencies --   3941.3484              4029.7628              4031.7529
 Red. masses --      1.0447                 1.0844                 1.0772
 Frc consts  --      9.5616                10.3749                10.3166
 IR Inten    --    107.5234               237.2989               221.0558
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.04  -0.04
    34   8    -0.02  -0.01  -0.05     0.03  -0.06   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.38  -0.47   0.36    -0.38   0.46  -0.38    -0.03   0.03  -0.03
    37   1     0.00   0.00   0.00     0.01   0.04  -0.05    -0.18  -0.57   0.71
    38   1     0.00   0.00   0.00     0.02   0.01   0.00    -0.34  -0.10  -0.05
    39   1    -0.12   0.59   0.38    -0.10   0.57   0.40    -0.01   0.04   0.03
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  8 and mass  15.99491
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  1 and mass   1.00783
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  8 and mass  15.99491
 Atom    43 has atomic number  1 and mass   1.00783
 Atom    44 has atomic number  1 and mass   1.00783
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  1 and mass   1.00783
 Molecular mass:   368.07754 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3692.87815********************
           X            0.99982   0.01867   0.00320
           Y           -0.01871   0.99972   0.01478
           Z           -0.00292  -0.01484   0.99989
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02345     0.00716     0.00673
 Rotational constants (GHZ):           0.48871     0.14928     0.14033
 Zero-point vibrational energy    1046426.5 (Joules/Mol)
                                  250.10193 (Kcal/Mol)
 Warning -- explicit consideration of  48 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     35.09    39.05    47.64    50.65    64.69
          (Kelvin)             79.65    95.45   112.91   120.78   133.36
                              143.76   162.06   166.02   185.74   195.31
                              220.99   227.06   232.82   260.32   284.63
                              293.74   308.32   321.41   327.93   347.70
                              362.25   372.19   382.21   386.76   391.82
                              408.55   440.00   454.41   484.19   515.84
                              533.77   570.52   592.74   660.47   668.84
                              694.66   723.86   767.66   789.57   812.56
                              826.98   864.59   868.84   917.16   955.15
                             1022.55  1086.32  1097.76  1116.02  1234.08
                             1280.08  1327.55  1329.70  1397.75  1398.79
                             1446.01  1449.24  1457.07  1463.29  1592.77
                             1594.50  1665.58  1673.99  1686.77  1717.74
                             1774.67  1788.18  1790.15  1813.57  1821.08
                             1826.11  1852.13  1860.74  1931.15  1936.84
                             2011.26  2036.09  2038.28  2065.07  2069.26
                             2079.96  2098.96  2104.52  2121.81  2131.60
                             2156.41  2193.20  2203.02  2208.13  2221.17
                             2221.43  2229.33  2234.55  2242.88  2249.47
                             2388.71  2410.31  2440.95  2490.88  2602.07
                             2609.72  4474.01  4475.42  4477.09  4481.84
                             4487.38  4490.53  4520.19  4562.23  4563.61
                             4566.16  4577.13  4577.17  4586.90  4594.59
                             4616.81  4645.22  5044.65  5187.32  5228.24
                             5283.03  5597.39  5598.16  5613.69  5670.71
                             5797.92  5800.79
 
 Zero-point correction=                           0.398563 (Hartree/Particle)
 Thermal correction to Energy=                    0.427598
 Thermal correction to Enthalpy=                  0.428542
 Thermal correction to Gibbs Free Energy=         0.336673
 Sum of electronic and zero-point Energies=          -3057.566269
 Sum of electronic and thermal Energies=             -3057.537233
 Sum of electronic and thermal Enthalpies=           -3057.536289
 Sum of electronic and thermal Free Energies=        -3057.628158
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  268.322            100.782            193.354
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.602
 Rotational               0.889              2.981             34.706
 Vibrational            266.544             94.820            113.668
 Vibration     1          0.593              1.985              6.240
 Vibration     2          0.593              1.984              6.028
 Vibration     3          0.594              1.983              5.634
 Vibration     4          0.594              1.982              5.512
 Vibration     5          0.595              1.979              5.027
 Vibration     6          0.596              1.975              4.616
 Vibration     7          0.598              1.970              4.259
 Vibration     8          0.600              1.964              3.929
 Vibration     9          0.601              1.960              3.796
 Vibration    10          0.602              1.954              3.603
 Vibration    11          0.604              1.949              3.456
 Vibration    12          0.607              1.939              3.223
 Vibration    13          0.608              1.937              3.176
 Vibration    14          0.612              1.924              2.959
 Vibration    15          0.614              1.918              2.863
 Vibration    16          0.619              1.899              2.627
 Vibration    17          0.621              1.894              2.576
 Vibration    18          0.622              1.889              2.528
 Vibration    19          0.630              1.866              2.319
 Vibration    20          0.637              1.843              2.153
 Vibration    21          0.640              1.834              2.095
 Vibration    22          0.644              1.819              2.007
 Vibration    23          0.649              1.805              1.931
 Vibration    24          0.651              1.798              1.895
 Vibration    25          0.658              1.777              1.791
 Vibration    26          0.664              1.760              1.718
 Vibration    27          0.667              1.748              1.671
 Vibration    28          0.671              1.736              1.624
 Vibration    29          0.673              1.731              1.604
 Vibration    30          0.675              1.724              1.581
 Vibration    31          0.682              1.703              1.510
 Vibration    32          0.696              1.663              1.385
 Vibration    33          0.703              1.643              1.332
 Vibration    34          0.717              1.603              1.229
 Vibration    35          0.733              1.558              1.128
 Vibration    36          0.743              1.532              1.076
 Vibration    37          0.763              1.478              0.975
 Vibration    38          0.776              1.444              0.920
 Vibration    39          0.817              1.341              0.769
 Vibration    40          0.822              1.328              0.752
 Vibration    41          0.839              1.288              0.703
 Vibration    42          0.858              1.243              0.650
 Vibration    43          0.889              1.176              0.579
 Vibration    44          0.904              1.142              0.547
 Vibration    45          0.921              1.108              0.514
 Vibration    46          0.931              1.086              0.495
 Vibration    47          0.959              1.030              0.448
 Vibration    48          0.962              1.024              0.443
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.138445-154       -154.858722       -356.575384
 Total V=0       0.293120D+29         28.467045         65.547793
 Vib (Bot)       0.290749-170       -170.536481       -392.674760
 Vib (Bot)    1  0.849209D+01          0.929014          2.139135
 Vib (Bot)    2  0.763031D+01          0.882542          2.032128
 Vib (Bot)    3  0.625189D+01          0.796011          1.832884
 Vib (Bot)    4  0.587958D+01          0.769346          1.771486
 Vib (Bot)    5  0.459973D+01          0.662733          1.525998
 Vib (Bot)    6  0.373204D+01          0.571946          1.316955
 Vib (Bot)    7  0.311039D+01          0.492815          1.134749
 Vib (Bot)    8  0.262498D+01          0.419126          0.965074
 Vib (Bot)    9  0.245171D+01          0.389469          0.896786
 Vib (Bot)   10  0.221718D+01          0.345802          0.796238
 Vib (Bot)   11  0.205405D+01          0.312612          0.719816
 Vib (Bot)   12  0.181726D+01          0.259418          0.597332
 Vib (Bot)   13  0.177283D+01          0.248666          0.572575
 Vib (Bot)   14  0.157949D+01          0.198518          0.457104
 Vib (Bot)   15  0.149961D+01          0.175977          0.405203
 Vib (Bot)   16  0.131876D+01          0.120164          0.276688
 Vib (Bot)   17  0.128187D+01          0.107845          0.248322
 Vib (Bot)   18  0.124862D+01          0.096430          0.222037
 Vib (Bot)   19  0.110974D+01          0.045222          0.104127
 Vib (Bot)   20  0.100876D+01          0.003789          0.008723
 Vib (Bot)   21  0.975095D+00         -0.010953         -0.025220
 Vib (Bot)   22  0.925232D+00         -0.033749         -0.077711
 Vib (Bot)   23  0.884202D+00         -0.053448         -0.123069
 Vib (Bot)   24  0.864927D+00         -0.063020         -0.145110
 Vib (Bot)   25  0.810760D+00         -0.091108         -0.209783
 Vib (Bot)   26  0.774535D+00         -0.110959         -0.255493
 Vib (Bot)   27  0.751331D+00         -0.124169         -0.285909
 Vib (Bot)   28  0.729107D+00         -0.137209         -0.315935
 Vib (Bot)   29  0.719377D+00         -0.143043         -0.329369
 Vib (Bot)   30  0.708823D+00         -0.149462         -0.344149
 Vib (Bot)   31  0.675659D+00         -0.170272         -0.392067
 Vib (Bot)   32  0.619813D+00         -0.207739         -0.478338
 Vib (Bot)   33  0.596671D+00         -0.224265         -0.516389
 Vib (Bot)   34  0.552971D+00         -0.257298         -0.592450
 Vib (Bot)   35  0.511736D+00         -0.290954         -0.669947
 Vib (Bot)   36  0.490409D+00         -0.309442         -0.712516
 Vib (Bot)   37  0.450629D+00         -0.346181         -0.797111
 Vib (Bot)   38  0.428811D+00         -0.367734         -0.846739
 Vib (Bot)   39  0.370814D+00         -0.430844         -0.992055
 Vib (Bot)   40  0.364409D+00         -0.438411         -1.009479
 Vib (Bot)   41  0.345565D+00         -0.461470         -1.062573
 Vib (Bot)   42  0.325771D+00         -0.487088         -1.121561
 Vib (Bot)   43  0.298754D+00         -0.524687         -1.208136
 Vib (Bot)   44  0.286303D+00         -0.543175         -1.250706
 Vib (Bot)   45  0.273924D+00         -0.562369         -1.294904
 Vib (Bot)   46  0.266497D+00         -0.574308         -1.322394
 Vib (Bot)   47  0.248250D+00         -0.605111         -1.393320
 Vib (Bot)   48  0.246286D+00         -0.608561         -1.401264
 Vib (V=0)       0.615581D+13         12.789285         29.448417
 Vib (V=0)    1  0.900679D+01          0.954570          2.197979
 Vib (V=0)    2  0.814667D+01          0.910980          2.097609
 Vib (V=0)    3  0.677185D+01          0.830707          1.912774
 Vib (V=0)    4  0.640080D+01          0.806235          1.856424
 Vib (V=0)    5  0.512683D+01          0.709849          1.634487
 Vib (V=0)    6  0.426538D+01          0.629958          1.450532
 Vib (V=0)    7  0.365032D+01          0.562331          1.294816
 Vib (V=0)    8  0.317218D+01          0.501357          1.154418
 Vib (V=0)    9  0.300218D+01          0.477436          1.099337
 Vib (V=0)   10  0.277286D+01          0.442928          1.019880
 Vib (V=0)   11  0.261403D+01          0.417311          0.960895
 Vib (V=0)   12  0.238479D+01          0.377451          0.869113
 Vib (V=0)   13  0.234199D+01          0.369584          0.851000
 Vib (V=0)   14  0.215674D+01          0.333798          0.768599
 Vib (V=0)   15  0.208077D+01          0.318223          0.732736
 Vib (V=0)   16  0.191036D+01          0.281115          0.647292
 Vib (V=0)   17  0.187594D+01          0.273218          0.629107
 Vib (V=0)   18  0.184501D+01          0.265998          0.612484
 Vib (V=0)   19  0.171718D+01          0.234816          0.540683
 Vib (V=0)   20  0.162588D+01          0.211088          0.486048
 Vib (V=0)   21  0.159582D+01          0.202983          0.467385
 Vib (V=0)   22  0.155169D+01          0.190805          0.439345
 Vib (V=0)   23  0.151578D+01          0.180637          0.415932
 Vib (V=0)   24  0.149905D+01          0.175816          0.404831
 Vib (V=0)   25  0.145254D+01          0.162128          0.373314
 Vib (V=0)   26  0.142190D+01          0.152870          0.351996
 Vib (V=0)   27  0.140250D+01          0.146901          0.338253
 Vib (V=0)   28  0.138408D+01          0.141161          0.325035
 Vib (V=0)   29  0.137607D+01          0.138641          0.319234
 Vib (V=0)   30  0.136743D+01          0.135904          0.312931
 Vib (V=0)   31  0.134054D+01          0.127281          0.293076
 Vib (V=0)   32  0.129635D+01          0.112721          0.259550
 Vib (V=0)   33  0.127847D+01          0.106691          0.245664
 Vib (V=0)   34  0.124550D+01          0.095345          0.219540
 Vib (V=0)   35  0.121545D+01          0.084738          0.195117
 Vib (V=0)   36  0.120036D+01          0.079311          0.182620
 Vib (V=0)   37  0.117310D+01          0.069336          0.159651
 Vib (V=0)   38  0.115869D+01          0.063969          0.147294
 Vib (V=0)   39  0.112250D+01          0.050185          0.115556
 Vib (V=0)   40  0.111870D+01          0.048715          0.112170
 Vib (V=0)   41  0.110780D+01          0.044460          0.102372
 Vib (V=0)   42  0.109676D+01          0.040113          0.092364
 Vib (V=0)   43  0.108245D+01          0.034410          0.079232
 Vib (V=0)   44  0.107617D+01          0.031880          0.073406
 Vib (V=0)   45  0.107012D+01          0.029432          0.067769
 Vib (V=0)   46  0.106659D+01          0.027996          0.064464
 Vib (V=0)   47  0.105824D+01          0.024583          0.056604
 Vib (V=0)   48  0.105737D+01          0.024225          0.055781
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.277565D+09          8.443364         19.441565
 Rotational      0.857760D+07          6.933366         15.964664
 
                                                      Val_RS_Trans_Neu_CuCl_H2O
                                                             IR Spectrum
 
 443333333333333333333333331111111111111111111111111111111111111111111111                                                            
 00998866652211111111111111887666555555555444444444433322222222111111000099998877776666555554444333333222222222221111111111          
 334099730020988877742111111039766554443329876543311944986664439765001100772295765163007643086519753108766554221098655321109876543322
 201210245699381142121952104917503939445149253968575862379604334238877375214308635147415594335927197664296922834481284695303486555374
 
 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
 XXXXXX X X     X          XXXXXX        XX              XX XX XX  XX          XXXXX X      X      XXXX               X              
 XX XXX   X                XX  X          X              XX XX  X  X             X X        X      X X                               
 XX XXX   X                XX                            XX     X                X          X      X                                 
 XX X X   X                XX                            XX                                 X      X                                 
    X     X                XX                             X                                        X                                 
    X     X                XX                                                                      X                                 
          X                XX                                                                      X                                 
          X                XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000868   -0.000001553   -0.000001404
      2        6           0.000000087   -0.000001424   -0.000002283
      3        6           0.000000508   -0.000002325   -0.000003297
      4        1           0.000001425   -0.000003135   -0.000003184
      5        1           0.000000497   -0.000002363   -0.000003521
      6        1           0.000000206   -0.000002380   -0.000004169
      7        6          -0.000000757   -0.000000356   -0.000002672
      8        1          -0.000001223   -0.000000207   -0.000002623
      9        1          -0.000001250   -0.000000229   -0.000003266
     10        1          -0.000000894   -0.000000359   -0.000002644
     11        6          -0.000000047    0.000000347   -0.000000529
     12        8           0.000000236    0.000000542   -0.000001842
     13        7           0.000000793   -0.000001122   -0.000000714
     14        1           0.000001393   -0.000002035    0.000000005
     15        1          -0.000000557   -0.000000670   -0.000000408
     16       29           0.000000175    0.000000533    0.000000694
     17        1           0.000000852    0.000000346    0.000003192
     18        1           0.000000407    0.000000077    0.000001150
     19        1          -0.000000806    0.000001421    0.000000863
     20        6          -0.000000059    0.000000936    0.000001624
     21        6           0.000000225    0.000000983    0.000002699
     22        1          -0.000001158    0.000002785    0.000003077
     23        6          -0.000000408    0.000002192    0.000003637
     24        1          -0.000000220    0.000002409    0.000004370
     25        8           0.000000721    0.000001337    0.000004072
     26        6           0.000000330    0.000000956    0.000001948
     27        1           0.000000013    0.000001038    0.000002081
     28        7           0.000000220    0.000000515    0.000000942
     29        6           0.000001025    0.000001228    0.000002956
     30        8           0.000000475    0.000000444    0.000002680
     31        1           0.000001103    0.000001134    0.000004676
     32        1          -0.000000247    0.000002275    0.000004023
     33        8          -0.000000880    0.000000405   -0.000001742
     34        8          -0.000000549    0.000001270    0.000000159
     35       17           0.000002319   -0.000003186   -0.000000074
     36        1          -0.000001087    0.000001329   -0.000000540
     37        1          -0.000001802    0.000000923   -0.000002038
     38        1          -0.000001324   -0.000000064   -0.000002020
     39        1          -0.000001442    0.000001472    0.000001254
     40        1           0.000000510   -0.000001228   -0.000000825
     41        1           0.000001409   -0.000002134   -0.000001639
     42        8          -0.000000100   -0.000001642   -0.000003530
     43        1          -0.000000555   -0.000001516   -0.000004039
     44        1          -0.000000784    0.000001673    0.000001939
     45        1           0.000000817   -0.000000468    0.000000905
     46        1          -0.000000465   -0.000000173    0.000000060
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000004676 RMS     0.000001759
 Red2BG is reusing G-inverse.
 Leave Link  716 at Sat Jun 12 06:12:19 2021, MaxMem=  4294967296 cpu:        16.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0328\Freq\UBHandHLYP\6-311++G(d,p)\C10H26Cl1Cu1N2O6(1
 +,2)\ACF6\12-Jun-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RS_Trans_
 Neu_CuCl_H2O\\1,2\C,2.9854542717,0.3670310168,0.2969615548\C,4.2850790
 601,0.8513510464,-0.3831346443\C,5.5447935018,0.3880278037,0.340051371
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 0.5120890478,-1.8697424218\H,3.4539169187,0.853608208,-2.4079911004\H,
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 302,-0.670397579,1.3594529776\H,-1.6329248333,-1.561520593,0.030229978
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 .1153307,-0.0011603,0.0013025,-0.0486754,-0.0343904,0.0379721,0.056087
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 NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN.

                                                    --DICKENS
 Job cpu time:      10 days 11 hours 34 minutes 53.5 seconds.
 File lengths (MBytes):  RWF=   3997 Int=      0 D2E=      0 Chk=     65 Scr=      2
 Normal termination of Gaussian 09 at Sat Jun 12 06:12:19 2021.
